From owner-chemistry@ccl.net Wed Oct 19 00:46:00 2016
From: "Jim Kress jimkress35(a)gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52418-161019003453-32133-RhiWx0h4gQrQVRTQF06gcw ~ server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35 * gmail.com>
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Sent to CCL by: "Jim Kress" [jimkress35*|*gmail.com]
Molt,

> read review articles

And I was quite clear, the poll provides a starting point to do that in a rational way rather than trying to read the dozens of papers published in the innumerable journals that are flooding the field.

> denigrate

Denigrate

den·i·grate [ˈdenəˌɡrāt]	
 
verb

criticize unfairly; disparage:

In my opinion, the poll was being criticized unfairly.  Therefore, the use of the term "denigrate" was appropriate.  If you choose to disagree, that is your right.  However, I stand by what I stated and the lexicon I used.

> own illustrious history of "disagreement"

I stand by everything I say, irrespective of those who disagree or who denigrate my responses.

Jim Kress

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com===ccl.net [mailto:owner-chemistry+jimkress35==gmail.com===ccl.net] On Behalf Of Dr. Robert Molt Jr. r.molt.chemical.physics{=}gmail.com
Sent: Tuesday, October 18, 2016 3:48 PM
To: Kress, Jim  <jimkress35===gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics : gmail.com]
Kress:

I was quite clear in "bringing order out of this chaos": read review articles. That's the intelligent starting point. Doing a search in google or a journal for a review article is not hard. Isn't that the entire point of a review article? To give overviews of the grand complexity of a field?

I have offered disagreement with the value of something. If you feel disagreement is equivalent to "denigration," I suggest you examine your own illustrious history of "disagreement"on CCL ;)


On 10/18/16 11:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
> Sent to CCL by: "Jim Kress" [jimkress35^_^gmail.com] Lehtola, Molt et 
> al:
>
> Most rational people use the poll as a STARTING POINT and then 
> investigate
>> from there.  If you actually read the poll in depth it does provide 
>> good
> insight for further exploration, especially as it is divided into 
> various categories of interest.
>
> I stated that the poll is helpful, not the final answer.  It at least 
> provides a starting point for those who are bewildered by the plethora 
> of functionals.
>
> If you don't want to use it, fine.  Don't belittle the efforts of 
> others to bring some order out of the chaos of density functional 
> land.  Your attempt to belittle the good work of others does not make you more "superior".
> People who have to put others down are doing it for the purpose of 
> raising themselves up - which inevitably leads to their own diminution.
>
> If you have a better way of bringing order out of this chaos, then 
> provide it.  Otherwise your denigrating comments are unhelpful and without merit.
>
> Jim Kresshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 01:20:00 2016
From: "Jim Kress jimkress35 _ gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52419-161019004339-32645-qLsWPmA03E5mP1+jlbmL+g/a\server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35]_[gmail.com>
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Date: Wed, 19 Oct 2016 00:43:24 -0400
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Sent to CCL by: "Jim Kress" [jimkress35%%gmail.com]
Andreas,

Please provide an example where I "bashed someone".  The extent of my
comments was to respond to people bashing the DFT poll, pointing out to them
that their denigration of the poll was inappropriate particularly if they
can't provide a superior, and rational, methodology.

Any assertion that I was trying to keep people from raising critical
arguments is false.  My point of view is that if you are going to criticize
someone else's work, you should be prepared to offer a superior and
practical alternative.  I see nothing wrong with the expectation that
criticism requires provision of a better alternative.

Jim

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com(-)ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com(-)ccl.net] On Behalf Of Andreas
Klamt klamt]![cosmologic.de
Sent: Tuesday, October 18, 2016 4:43 PM
To: Kress, Jim  <jimkress35(-)gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de] to Jim Kress:

Jim,

you may be right in your defense for the poll (although I do not like if
science becomes a question of majority votes).
But the way your are bashing the people who wrote critical comments on the
poll is not acceptable. CCl is a discussion forum, and critical voices must
be allowed, yes they should be welcome!!!

We need more people in science who have the courage to raise critical
arguments!!!
If the majority has good scientific arguments, these arguments may be
repeated. That is o.k. But a personal offense against people raising
critical opinions is unacceptable.

Best regards

Andreas

Am 18.10.2016 um 17:49 schrieb Jim Kress jimkress35{:}gmail.com:
> Sent to CCL by: "Jim Kress" [jimkress35^_^gmail.com] Lehtola, Molt et 
> al:
>
> Most rational people use the poll as a STARTING POINT and then 
> investigate
>> from there.  If you actually read the poll in depth it does provide 
>> good
> insight for further exploration, especially as it is divided into 
> various categories of interest.
>
> I stated that the poll is helpful, not the final answer.  It at least 
> provides a starting point for those who are bewildered by the plethora 
> of functionals.
>
> If you don't want to use it, fine.  Don't belittle the efforts of 
> others to bring some order out of the chaos of density functional 
> land.  Your attempt to belittle the good work of others does not make you
more "superior".
> People who have to put others down are doing it for the purpose of 
> raising themselves up - which inevitably leads to their own diminution.
>
> If you have a better way of bringing order out of this chaos, then 
> provide it.  Otherwise your denigrating comments are unhelpful and without
merit.
>
> Jim Kress>
>
>


--
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch�ftsf�hrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt_._cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF:
Prof. Dr. Andreas Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 02:49:00 2016
From: "Andreas Klamt klamt_-_cosmologic.de" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52420-161019024621-3502-SE5vIe2fZTIwunGaKuFXgA*server.ccl.net>
X-Original-From: Andreas Klamt <klamt__cosmologic.de>
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Date: Wed, 19 Oct 2016 08:46:13 +0200
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Sent to CCL by: Andreas Klamt [klamt.:.cosmologic.de]
Jim,

your sentences
"Don't belittle the efforts of others to
bring some order out of the chaos of density functional land.  Your attempt
to belittle the good work of others does not make you more "superior".
People who have to put others down are doing it for the purpose of raising
themselves up - which inevitably leads to their own diminution."

pretty much sound like bashing, at least in my ears. The critical
comments on the DFT poll had no tast of "belittling", they just were
expressions of a different opinion.

Best regards

Andreas

Am 19.10.2016 um 06:43 schrieb Jim Kress jimkress35 _ gmail.com:
> Sent to CCL by: "Jim Kress" [jimkress35%%gmail.com]
> Andreas,
>
> Please provide an example where I "bashed someone".  The extent of my
> comments was to respond to people bashing the DFT poll, pointing out to them
> that their denigration of the poll was inappropriate particularly if they
> can't provide a superior, and rational, methodology.
>
> Any assertion that I was trying to keep people from raising critical
> arguments is false.  My point of view is that if you are going to criticize
> someone else's work, you should be prepared to offer a superior and
> practical alternative.  I see nothing wrong with the expectation that
> criticism requires provision of a better alternative.
>
> Jim
>
> -----Original Message-----
>> From: owner-chemistry+jimkress35==gmail.com-#-ccl.net
> [mailto:owner-chemistry+jimkress35==gmail.com-#-ccl.net] On Behalf Of Andreas
> Klamt klamt]![cosmologic.de
> Sent: Tuesday, October 18, 2016 4:43 PM
> To: Kress, Jim  <jimkress35-#-gmail.com>
> Subject: CCL: CCL #DFT16poll results are out
>
>
> Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de] to Jim Kress:
>
> Jim,
>
> you may be right in your defense for the poll (although I do not like if
> science becomes a question of majority votes).
> But the way your are bashing the people who wrote critical comments on the
> poll is not acceptable. CCl is a discussion forum, and critical voices must
> be allowed, yes they should be welcome!!!
>
> We need more people in science who have the courage to raise critical
> arguments!!!
> If the majority has good scientific arguments, these arguments may be
> repeated. That is o.k. But a personal offense against people raising
> critical opinions is unacceptable.
>
> Best regards
>
> Andreas
>
> Am 18.10.2016 um 17:49 schrieb Jim Kress jimkress35{:}gmail.com:
>> Sent to CCL by: "Jim Kress" [jimkress35^_^gmail.com] Lehtola, Molt et 
>> al:
>>
>> Most rational people use the poll as a STARTING POINT and then 
>> investigate
>>> from there.  If you actually read the poll in depth it does provide 
>>> good
>> insight for further exploration, especially as it is divided into 
>> various categories of interest.
>>
>> I stated that the poll is helpful, not the final answer.  It at least 
>> provides a starting point for those who are bewildered by the plethora 
>> of functionals.
>>
>> If you don't want to use it, fine.  Don't belittle the efforts of 
>> others to bring some order out of the chaos of density functional 
>> land.  Your attempt to belittle the good work of others does not make you
> more "superior".
>> People who have to put others down are doing it for the purpose of 
>> raising themselves up - which inevitably leads to their own diminution.
>>
>> If you have a better way of bringing order out of this chaos, then 
>> provide it.  Otherwise your denigrating comments are unhelpful and without
> merit.
>> Jim Kress>
>>
>>
>
> --
> --------------------------------------------------
>
> Prof. Dr. Andreas Klamt
> CEO / Gesch�ftsf�hrer
> COSMOlogic GmbH & Co. KG
> Imbacher Weg 46
> D-51379 Leverkusen, Germany
>
> phone  	+49-2171-731681
> fax    	+49-2171-731689
> e-mail 	klamt_._cosmologic.de
> web    	www.cosmologic.de
>
> [University address:      Inst. of Physical and
> Theoretical Chemistry, University of Regensburg]
>
> HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
> Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF:
> Prof. Dr. Andreas Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>
>


-- 
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch�ftsf�hrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt : cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt


From owner-chemistry@ccl.net Wed Oct 19 08:51:00 2016
From: "Susi Lehtola susi.lehtola[]alumni.helsinki.fi" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52421-161018205806-18707-/wBuOQLm8k9jZPH8HyBrwQ#%#server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola|-|alumni.helsinki.fi>
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Date: Tue, 18 Oct 2016 17:57:24 -0700
MIME-Version: 1.0


Sent to CCL by: Susi Lehtola [susi.lehtola**alumni.helsinki.fi]
On 10/18/2016 02:03 PM, Jim Kress jimkress35#gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35|-|gmail.com]
> Lehtola,
>
> It's easy to complain and point out flaws.  I HAVE YET TO SEE YOUR SOLUTION.

Well let me spell it out for you.

Instead of the current selection of a few dozen old functionals, use a 
fuller list. Such as the one from libxc, which AFAIK is the best list of 
functionals available and ready to use in real calculations. Then the 
polling isn't prescreened, and the results are more trustworthy.
-- 
-----------------------------------------------------------------------
Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
susi.lehtola]-[alumni.helsinki.fi   Lawrence Berkeley National Laboratory
http://www.helsinki.fi/~jzlehtol  USA
-----------------------------------------------------------------------


From owner-chemistry@ccl.net Wed Oct 19 09:26:00 2016
From: "Jim Kress jimkress35|a|gmail.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52422-161019003745-32335-nzeXCRrDdzyEbVeo7mHnaw*|*server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35(_)gmail.com>
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Date: Wed, 19 Oct 2016 00:37:30 -0400
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Sent to CCL by: "Jim Kress" [jimkress35]=[gmail.com]
Lehtola

You complained about the method.  Adding more functionals is the response to
which Marcel responded.  You have yet to provide your "better methodology".

Jim Kress

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com^ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com^ccl.net] On Behalf Of Susi
Lehtola susi.lehtola(-)alumni.helsinki.fi
Sent: Tuesday, October 18, 2016 2:41 PM
To: Kress, Jim  <jimkress35^gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Susi Lehtola [susi.lehtola-.-alumni.helsinki.fi]
On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
> If you have a better way of bringing order out of this chaos, then 
> provide it.  Otherwise your denigrating comments are unhelpful and without
merit.

I guess you didn't read my messages. I have given two suggestions: 
include newer functionals and/or don't prescreen the poll by only including
old functionals.
--
-----------------------------------------------------------------------
Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
susi.lehtola-$-alumni.helsinki.fi   Lawrence Berkeley National Laboratory
http://www.helsinki.fi/~jzlehtol  USA
-----------------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 10:01:00 2016
From: "Andreas Klamt klamt-x-cosmologic.de" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52423-161019011511-9904-F9O6ilOh9MuXbV3Zba17Hg{:}server.ccl.net>
X-Original-From: Andreas Klamt <klamt++cosmologic.de>
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Date: Wed, 19 Oct 2016 07:14:56 +0200
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Sent to CCL by: Andreas Klamt [klamt^cosmologic.de]
"Search in Google and read review articles". If it would be so simple:
Sometimes review articles and Google/Wikipedia entries are very biased.
In the solvation field a recent review
"A review of methods for the calculation of solution free energies and
the modelling of systems in solution", Phys.Chem.Chem.Phys., 2015, 17, 6174
describes the field from the very limited perspective of the authors who
apparently only know QSPR and 3D-RISM. All other methods are
discredited. The authors don't care about the fact that the best quality
of dG_solvation on larger datasets is in the order of 1.2 kcal/mol
(MUE), while the best solvation methods have about 0.5 kcal/mol (SMx)
and meanwhile about 0.4 kcal/mol for COSMO-RS.
By the way, PCCP did not publish my critical comment on this article,
because it was too critical. It would have shown that PCCP selected a
biased author for a review.

Hence the question is: How does a layman find out whether a review is
written by a person who knows the field is not biased. 

Andreas

Am 18.10.2016 um 20:41 schrieb Susi Lehtola
susi.lehtola(-)alumni.helsinki.fi:
>
> Sent to CCL by: Susi Lehtola [susi.lehtola-.-alumni.helsinki.fi]
> On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
>> If you have a better way of bringing order out of this chaos, then
>> provide
>> it.  Otherwise your denigrating comments are unhelpful and without
>> merit.
>
> I guess you didn't read my messages. I have given two suggestions:
> include newer functionals and/or don't prescreen the poll by only
> including old functionals.


-- 
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch�ftsf�hrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt]|[cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt


From owner-chemistry@ccl.net Wed Oct 19 10:36:00 2016
From: "Mark Iron Mark.A.Iron{:}weizmann.ac.il" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52424-161019041213-21008-y0D4BI40JjXGfxSJOgfOcA(a)server.ccl.net>
X-Original-From: Mark Iron <Mark.A.Iron()weizmann.ac.il>
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Date: Wed, 19 Oct 2016 08:12:01 +0000
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Sent to CCL by: Mark Iron [Mark.A.Iron_._weizmann.ac.il]
Dear all,

I have read with interest the whole discussion of the DFT16 poll. Many points have been raised, but I would like to make one important observation about DFT: despite all the work by many respected research groups to develop a universal DFT exchange-correlation functional, there currently isn’t a functional that is suitable for all applications (not to even get into issues of “best”). A functionals that is suitable for one application may not be suitable for others. For example, functionals that perform well for weak interactions (e.g., dispersion-corrected hybrids and double-hybrid functionals) failed miserably in my study of first-row transition metal-bipyridine complexes. (Milko, P.; Iron, M. A., J. Chem. Theory Comput. 2014, 10, 220-235.) Functionals that do well for valence excitations in TDDFT (tauHCTHhybrid and TPSSh) are not reliable for Rydberg excitations (MN15, LC-BOP, LC-BLYP, mPW1K) ([4] and Isegawa, M.; Peverati, R.; Truhlar, D. G., J. Chem. Phys. 2012, 137, 244104.) Therefore, one needs to choose one’s functionals with care considering the application for which it is being used.

The research groups of Profs. Truhlar, Grimme and Head-Gordon (amongst others I am sure and I apologize in advance for any omissions) have developed extensive datasets (with some overlap) that may be (and have been) used to evaluate the wide variety of functionals available. By considering the published evaluations (references to follow), one can consider the subsets most relevant to one’s application and from there choose which functionals may be appropriate to use for a given application. While this is not a guarantee that the selected functional is actually appropriate — one should always check that one’s results are reasonable — this should provide a reasonable starting guideline.

Selected References:

> From the Truhlar Group:
Database2015 + evaluations:
1.	Yu, H. S.; Zhang, W.; Verma, P.; He, X.; Truhlar, D. G., Phys. Chem. Chem. Phys. 2015, 17, 12146-12160. (http://dx.doi.org/10.1039/C5CP01425E)
Reviews on Performance:
2.	Peverati, R.; Truhlar, D. G., Phil. Trans. R. Soc. A 2014, 372, 20120476. (http://dx.doi.org/10.1098/rsta.2012.0476)
3.	Yu, H. S.; Li, S. L.; Truhlar, D. G., J. Chem. Phys. 2016, 145, 130901. (http://dx.doi.org/10.1063/1.4963168)
4.	Yu, H. S.; He, X.; Li, S. L.; Truhlar, D. G., Chem. Sci. 2016, 7, 5032-5051. (http://dx.doi.org/10.1039/C6SC00705H) — as part of their MN15 paper

> From the Grimme Group:
GMTKN30 database+evaluations: 
5.	Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2011, 7, 291-309. (http://dx.doi.org/10.1021/ct100466k)
6.	Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2010, 6, 107-126. (http://dx.doi.org/10.1021/ct900489g)

> From the Head-Gordon Group:
evaluation database + some evaluation (as part of their wB97M-V paper):
7.	Mardirossian, N.; Head-Gordon, M., J. Chem. Phys. 2016, 144, 214110. (http://dx.doi.org/10.1063/1.4952647)

I hope this helps people navigate these tumultuous waters.

Respectively,

Mark.

P.S. My apologies in advance if I have inadvertently offended anyone.
-----------------------------------------------------
Dr. Mark Iron,
Computational Chemistry Unit,
Department of Chemical Research Support,
Kimmelman 252,
Weizmann Institute of Science,
Rehovot, Israel 76100.

Tel: +972 8 934 6218
Fax: +972 8 934 3029

e-mail: mark.a.iron]-[weizmann.ac.il
web: http://www.weizmann.ac.il/~coiron/
web: https://www.facebook.com/ChemicalResearchSupport (Department)

No trees were killed in the sending of this message.
However, a large number of electrons were terribly inconvenienced.



> On Oct. 17, 2016, at 3:08 PM, Marcel Swart marcel.swart|,|icrea.cat <owner-chemistry]-[ccl.net> wrote:
> 
> 
> Sent to CCL by: "Marcel  Swart" [marcel.swart . icrea.cat]
> Dear all,
> 
> the results for the 2016 edition of the #DFTpoll have been published:
> http://www.marcelswart.eu/dft-poll/index.html
> 
> Marcel Swart
> Matthias Bickelhaupt
> Miquel Duran
> 
> _____________________________________
> Prof Dr Marcel Swart, FRSC
> 
> ICREA Research Professor at
> Institut de Qumica Computacional i Catlisi (IQCC)
> Univ. Girona (Spain)
> 
> COST Action CM1305 (ECOSTBio) chair
> Girona Seminar 2016 organizer
> IQCC director
> RSC Advances associate editor
> Young Academy of Europe member
> 
> Web
> http://www.marcelswart.eu
> vCard
> addressbook://www.marcelswart.eu/MSwart.vcf> 
>


From owner-chemistry@ccl.net Wed Oct 19 11:10:00 2016
From: "Mezei, Mihaly mihaly.mezei^^mssm.edu" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52425-161019101400-23259-cGGj1xLM/NMeE68txuzLNg * server.ccl.net>
X-Original-From: "Mezei, Mihaly" <mihaly.mezei|mssm.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
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Date: Wed, 19 Oct 2016 14:13:53 +0000
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Sent to CCL by: "Mezei, Mihaly" [mihaly.mezei_._mssm.edu]
> Any assertion that I was trying to keep people from raising critical
> arguments is false. 

No, it is not:

> My point of view is that if you are going to criticize
> someone else's work, you should be prepared to offer a superior and
> practical alternative.  I see nothing wrong with the expectation that
> criticism requires provision of a better alternative.

I do, that is, see wrong. If I read a paper describing the proof of an open conjecture and I spot an error in the proof, do I have to provide a valid proof before I can point out the error? Or, worse, if I read a description of a perpetual motion machine, do I have to construct a working one before I point out where the putative machine would fail?

Mihaly Mezei

Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai
Voice:  (212) 659-5475   Fax: (212) 849-2456
WWW (MSSM home): http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=0000072500001497192632
WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei
WWW (Department): http://www.mssm.edu/departments-and-institutes/pharmacological-sciences


From owner-chemistry@ccl.net Wed Oct 19 11:45:01 2016
From: "Jim Kress jimkress35 _ gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52426-161019104157-3400-fM5E82kmxzNyHkwU2PAOww**server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35#gmail.com>
Content-Language: en-us
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	charset="iso-8859-1"
Date: Wed, 19 Oct 2016 10:41:37 -0400
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Sent to CCL by: "Jim Kress" [jimkress35^gmail.com]
Andreas,

Belittle
 
verb

make (someone or something) seem unimportant:  

synonyms: disparage, denigrate, run down, deprecate, depreciate

That's what the people to whom I responded did.  I was describing their
actions.  I did not infer intent.

We will have to choose to disagree on my "intent", since it seems that
"intent inference" is running rampant on the list.

As I have stated previously, if people want to criticize then they should be
prepared to provide practical, actionable alternatives. I have yet to see
any.

Jim

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com[*]ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com[*]ccl.net] On Behalf Of Andreas
Klamt klamt_-_cosmologic.de
Sent: Wednesday, October 19, 2016 2:46 AM
To: Kress, Jim  <jimkress35[*]gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Andreas Klamt [klamt.:.cosmologic.de] Jim,

your sentences
"Don't belittle the efforts of others to bring some order out of the chaos
of density functional land.  Your attempt to belittle the good work of
others does not make you more "superior".
People who have to put others down are doing it for the purpose of raising
themselves up - which inevitably leads to their own diminution."

pretty much sound like bashing, at least in my ears. The critical comments
on the DFT poll had no tast of "belittling", they just were expressions of a
different opinion.

Best regards

Andreas

Am 19.10.2016 um 06:43 schrieb Jim Kress jimkress35 _ gmail.com:
> Sent to CCL by: "Jim Kress" [jimkress35%%gmail.com] Andreas,
>
> Please provide an example where I "bashed someone".  The extent of my 
> comments was to respond to people bashing the DFT poll, pointing out 
> to them that their denigration of the poll was inappropriate 
> particularly if they can't provide a superior, and rational, methodology.
>
> Any assertion that I was trying to keep people from raising critical 
> arguments is false.  My point of view is that if you are going to 
> criticize someone else's work, you should be prepared to offer a 
> superior and practical alternative.  I see nothing wrong with the 
> expectation that criticism requires provision of a better alternative.
>
> Jim
>
> -----Original Message-----
>> From: owner-chemistry+jimkress35==gmail.com-#-ccl.net
> [mailto:owner-chemistry+jimkress35==gmail.com-#-ccl.net] On Behalf Of 
> Andreas Klamt klamt]![cosmologic.de
> Sent: Tuesday, October 18, 2016 4:43 PM
> To: Kress, Jim  <jimkress35-#-gmail.com>
> Subject: CCL: CCL #DFT16poll results are out
>
>
> Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de] to Jim Kress:
>
> Jim,
>
> you may be right in your defense for the poll (although I do not like 
> if science becomes a question of majority votes).
> But the way your are bashing the people who wrote critical comments on 
> the poll is not acceptable. CCl is a discussion forum, and critical 
> voices must be allowed, yes they should be welcome!!!
>
> We need more people in science who have the courage to raise critical 
> arguments!!!
> If the majority has good scientific arguments, these arguments may be 
> repeated. That is o.k. But a personal offense against people raising 
> critical opinions is unacceptable.
>
> Best regards
>
> Andreas
>
> Am 18.10.2016 um 17:49 schrieb Jim Kress jimkress35{:}gmail.com:
>> Sent to CCL by: "Jim Kress" [jimkress35^_^gmail.com] Lehtola, Molt et
>> al:
>>
>> Most rational people use the poll as a STARTING POINT and then 
>> investigate
>>> from there.  If you actually read the poll in depth it does provide 
>>> good
>> insight for further exploration, especially as it is divided into 
>> various categories of interest.
>>
>> I stated that the poll is helpful, not the final answer.  It at least 
>> provides a starting point for those who are bewildered by the 
>> plethora of functionals.
>>
>> If you don't want to use it, fine.  Don't belittle the efforts of 
>> others to bring some order out of the chaos of density functional 
>> land.  Your attempt to belittle the good work of others does not make 
>> you
> more "superior".
>> People who have to put others down are doing it for the purpose of 
>> raising themselves up - which inevitably leads to their own diminution.
>>
>> If you have a better way of bringing order out of this chaos, then 
>> provide it.  Otherwise your denigrating comments are unhelpful and 
>> without
> merit.
>> Jim Kress>
>>
>>
>
> --
> --------------------------------------------------
>
> Prof. Dr. Andreas Klamt
> CEO / Gesch�ftsf�hrer
> COSMOlogic GmbH & Co. KG
> Imbacher Weg 46
> D-51379 Leverkusen, Germany
>
> phone  	+49-2171-731681
> fax    	+49-2171-731689
> e-mail 	klamt_._cosmologic.de
> web    	www.cosmologic.de
>
> [University address:      Inst. of Physical and
> Theoretical Chemistry, University of Regensburg]
>
> HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
> Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln,
GF:
> Prof. Dr. Andreas 
> Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net
> /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>
>


--
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch�ftsf�hrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt#cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF:
Prof. Dr. Andreas Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 12:21:00 2016
From: "Jim Kress jimkress35 : gmail.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: CCL #DFT16poll results are out
Message-Id: <-52427-161019112836-8586-F9O6ilOh9MuXbV3Zba17Hg##server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35[-]gmail.com>
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	charset="us-ascii"
Date: Wed, 19 Oct 2016 11:28:18 -0400
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Sent to CCL by: "Jim Kress" [jimkress35,+,gmail.com]
" ready to use in real calculations"

Please show me where these functionals are available in Orca, Gamess,
Firefly, Jaguar, Gaussian, NWChem or the other mainstream QC codes.

Libxc is limited to:

At the moment, Libxc is used in the following codes (in alphabetical order):
Abinit - plane-wave code
ADF - Slater-type orbitals code
APE - an atomic code
Atomistix ToolKit - numerical orbitals code
AtomPAW - projector augmented wave functions generator
BigDFT - wavelet code
CP2K - A program to perform atomistic and molecular simulations of solid
state, liquid, molecular, and biological systems.
DP - Dielectric Properties, a linear response TDDFT code
Elk - FP-LAPW code
ERKALE - a DFT/HF molecular electronic structure code based on Gaussian
orbitals
exciting - FP-LAPW code
Horton - Python development platform for electronic structure methods
GPAW - grid-based projector-augmented wave method
JDFTx - plane-wave code designed for Joint Density Functional Theory
MADNESS - a multiwave adaptive numerical grid program
MOLGW - a small, but accurate MBPT code for molecules
Octopus - real-space (TD)DFT code
PROFESS - orbital-free density functional theory (OFDFT) implementation to
simulate condensed matter and molecules
Quantum Espresso - a density-functional code based on plane waves and
pseudopotentials
WIEN2k - FP-LAPW code
Yambo - solid state and molecular physics many-body calculations code

http://www.tddft.org/programs/octopus/wiki/index.php/Libxc

Jim


-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com() ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com() ccl.net] On Behalf Of Susi
Lehtola susi.lehtola[]alumni.helsinki.fi
Sent: Tuesday, October 18, 2016 8:57 PM
To: Kress, Jim  <jimkress35() gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Susi Lehtola [susi.lehtola**alumni.helsinki.fi]
On 10/18/2016 02:03 PM, Jim Kress jimkress35#gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35|-|gmail.com] Lehtola,
>
> It's easy to complain and point out flaws.  I HAVE YET TO SEE YOUR
SOLUTION.

Well let me spell it out for you.

Instead of the current selection of a few dozen old functionals, use a
fuller list. Such as the one from libxc, which AFAIK is the best list of
functionals available and ready to use in real calculations. Then the
polling isn't prescreened, and the results are more trustworthy.
--
-----------------------------------------------------------------------
Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
susi.lehtola..alumni.helsinki.fi   Lawrence Berkeley National Laboratory
http://www.helsinki.fi/~jzlehtol  USA
-----------------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 12:55:00 2016
From: "Brian Skinn bskinn .. alum.mit.edu" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52428-161019122811-7662-hUf/xn1d7Drf0aZ6EbEGzA{}server.ccl.net>
X-Original-From: Brian Skinn <bskinn||alum.mit.edu>
Content-Type: multipart/alternative; boundary=94eb2c093978142783053f3a4b06
Date: Wed, 19 Oct 2016 12:27:43 -0400
MIME-Version: 1.0


Sent to CCL by: Brian Skinn [bskinn(0)alum.mit.edu]
--94eb2c093978142783053f3a4b06
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

Mark, thank you for laying out your observations and providing those
literature suggestions.

I wonder -- in the medical field, articles performing meta-analyses of
clinical studies are common. Perhaps DFT (and maybe other areas of
computational chemistry -- correlated methods?) would benefit from similar
meta-analyses?


-Brian


On Wed, Oct 19, 2016 at 4:12 AM, Mark Iron Mark.A.Iron{:}weizmann.ac.il <
owner-chemistry||ccl.net> wrote:

>
> Sent to CCL by: Mark Iron [Mark.A.Iron_._weizmann.ac.il]
> Dear all,
>
> I have read with interest the whole discussion of the DFT16 poll. Many
> points have been raised, but I would like to make one important observati=
on
> about DFT: despite all the work by many respected research groups to
> develop a universal DFT exchange-correlation functional, there currently
> isn=E2=80=99t a functional that is suitable for all applications (not to =
even get
> into issues of =E2=80=9Cbest=E2=80=9D). A functionals that is suitable fo=
r one application
> may not be suitable for others. For example, functionals that perform wel=
l
> for weak interactions (e.g., dispersion-corrected hybrids and double-hybr=
id
> functionals) failed miserably in my study of first-row transition
> metal-bipyridine complexes. (Milko, P.; Iron, M. A., J. Chem. Theory
> Comput. 2014, 10, 220-235.) Functionals that do well for valence
> excitations in TDDFT (tauHCTHhybrid and TPSSh) are not reliable for Rydbe=
rg
> excitations (MN15, LC-BOP, LC-BLYP, mPW1K) ([4] and Isegawa, M.; Peverati=
,
> R.; Truhlar, D. G., J. Chem. Phys. 2012, 13!
>  7, 244104.) Therefore, one needs to choose one=E2=80=99s functionals wit=
h care
> considering the application for which it is being used.
>
> The research groups of Profs. Truhlar, Grimme and Head-Gordon (amongst
> others I am sure and I apologize in advance for any omissions) have
> developed extensive datasets (with some overlap) that may be (and have
> been) used to evaluate the wide variety of functionals available. By
> considering the published evaluations (references to follow), one can
> consider the subsets most relevant to one=E2=80=99s application and from =
there
> choose which functionals may be appropriate to use for a given applicatio=
n.
> While this is not a guarantee that the selected functional is actually
> appropriate =E2=80=94 one should always check that one=E2=80=99s results =
are reasonable =E2=80=94
> this should provide a reasonable starting guideline.
>
> Selected References:
>
> > From the Truhlar Group:
> Database2015 + evaluations:
> 1.      Yu, H. S.; Zhang, W.; Verma, P.; He, X.; Truhlar, D. G., Phys.
> Chem. Chem. Phys. 2015, 17, 12146-12160. (http://dx.doi.org/10.1039/C5C
> P01425E)
> Reviews on Performance:
> 2.      Peverati, R.; Truhlar, D. G., Phil. Trans. R. Soc. A 2014, 372,
> 20120476. (http://dx.doi.org/10.1098/rsta.2012.0476)
> 3.      Yu, H. S.; Li, S. L.; Truhlar, D. G., J. Chem. Phys. 2016, 145,
> 130901. (http://dx.doi.org/10.1063/1.4963168)
> 4.      Yu, H. S.; He, X.; Li, S. L.; Truhlar, D. G., Chem. Sci. 2016, 7,
> 5032-5051. (http://dx.doi.org/10.1039/C6SC00705H) =E2=80=94 as part of th=
eir MN15
> paper
>
> > From the Grimme Group:
> GMTKN30 database+evaluations:
> 5.      Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2011, 7, 291-309=
.
> (http://dx.doi.org/10.1021/ct100466k)
> 6.      Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2010, 6, 107-126=
.
> (http://dx.doi.org/10.1021/ct900489g)
>
> > From the Head-Gordon Group:
> evaluation database + some evaluation (as part of their wB97M-V paper):
> 7.      Mardirossian, N.; Head-Gordon, M., J. Chem. Phys. 2016, 144,
> 214110. (http://dx.doi.org/10.1063/1.4952647)
>
> I hope this helps people navigate these tumultuous waters.
>
> Respectively,
>
> Mark.
>
> P.S. My apologies in advance if I have inadvertently offended anyone.
> -----------------------------------------------------
> Dr. Mark Iron,
> Computational Chemistry Unit,
> Department of Chemical Research Support,
> Kimmelman 252,
> Weizmann Institute of Science,
> Rehovot, Israel 76100.
>
> Tel: +972 8 934 6218
> Fax: +972 8 934 3029
>
> e-mail: mark.a.iron.:.weizmann.ac.il
> web: http://www.weizmann.ac.il/~coiron/
> web: https://www.facebook.com/ChemicalResearchSupport (Department)
>
> No trees were killed in the sending of this message.
> However, a large number of electrons were terribly inconvenienced.
>
>
>
> > On Oct. 17, 2016, at 3:08 PM, Marcel Swart marcel.swart|,|icrea.cat
> <owner-chemistry.:.ccl.net> wrote:
> >
> >
> > Sent to CCL by: "Marcel  Swart" [marcel.swart . icrea.cat]
> > Dear all,
> >
> > the results for the 2016 edition of the #DFTpoll have been published:
> > http://www.marcelswart.eu/dft-poll/index.html
> >
> > Marcel Swart
> > Matthias Bickelhaupt
> > Miquel Duran
> >
> > _____________________________________
> > Prof Dr Marcel Swart, FRSC
> >
> > ICREA Research Professor at
> > Institut de Qumica Computacional i Catlisi (IQCC)
> > Univ. Girona (Spain)
> >
> > COST Action CM1305 (ECOSTBio) chair
> > Girona Seminar 2016 organizer
> > IQCC director
> > RSC Advances associate editor
> > Young Academy of Europe member
> >
> > Web
> > http://www.marcelswart.eu
> > vCard
> > addressbook://www.marcelswart.eu/MSwart.vcf>
> >
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>

--94eb2c093978142783053f3a4b06
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">Mark, thank you for laying out your observations and provi=
ding those literature suggestions.<div><br></div><div>I wonder -- in the me=
dical field, articles performing meta-analyses of clinical studies are comm=
on. Perhaps DFT (and maybe other areas of computational chemistry -- correl=
ated methods?) would benefit from similar meta-analyses?</div><div><br></di=
v><div><br></div><div>-Brian</div><div><br></div><div class=3D"gmail_extra"=
><br><div class=3D"gmail_quote">On Wed, Oct 19, 2016 at 4:12 AM, Mark Iron =
Mark.A.Iron{:}<a href=3D"http://weizmann.ac.il" target=3D"_blank">weizmann.=
ac.il</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry||ccl.net" =
target=3D"_blank">owner-chemistry||ccl.net</a>&gt;</span> wrote:<br><blockqu=
ote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc s=
olid;padding-left:1ex"><br>
Sent to CCL by: Mark Iron [Mark.A.Iron_._<a href=3D"http://weizmann.ac.il" =
rel=3D"noreferrer" target=3D"_blank">weizmann.ac.il</a>]<br>
Dear all,<br>
<br>
I have read with interest the whole discussion of the DFT16 poll. Many poin=
ts have been raised, but I would like to make one important observation abo=
ut DFT: despite all the work by many respected research groups to develop a=
 universal DFT exchange-correlation functional, there currently isn=E2=80=
=99t a functional that is suitable for all applications (not to even get in=
to issues of =E2=80=9Cbest=E2=80=9D). A functionals that is suitable for on=
e application may not be suitable for others. For example, functionals that=
 perform well for weak interactions (e.g., dispersion-corrected hybrids and=
 double-hybrid functionals) failed miserably in my study of first-row trans=
ition metal-bipyridine complexes. (Milko, P.; Iron, M. A., J. Chem. Theory =
Comput. 2014, 10, 220-235.) Functionals that do well for valence excitation=
s in TDDFT (tauHCTHhybrid and TPSSh) are not reliable for Rydberg excitatio=
ns (MN15, LC-BOP, LC-BLYP, mPW1K) ([4] and Isegawa, M.; Peverati, R.; Truhl=
ar, D. G., J. Chem. Phys. 2012, 13!<br>
=C2=A07, 244104.) Therefore, one needs to choose one=E2=80=99s functionals =
with care considering the application for which it is being used.<br>
<br>
The research groups of Profs. Truhlar, Grimme and Head-Gordon (amongst othe=
rs I am sure and I apologize in advance for any omissions) have developed e=
xtensive datasets (with some overlap) that may be (and have been) used to e=
valuate the wide variety of functionals available. By considering the publi=
shed evaluations (references to follow), one can consider the subsets most =
relevant to one=E2=80=99s application and from there choose which functiona=
ls may be appropriate to use for a given application. While this is not a g=
uarantee that the selected functional is actually appropriate =E2=80=94 one=
 should always check that one=E2=80=99s results are reasonable =E2=80=94 th=
is should provide a reasonable starting guideline.<br>
<br>
Selected References:<br>
<br>
&gt; From the Truhlar Group:<br>
Database2015 + evaluations:<br>
1.=C2=A0 =C2=A0 =C2=A0 Yu, H. S.; Zhang, W.; Verma, P.; He, X.; Truhlar, D.=
 G., Phys. Chem. Chem. Phys. 2015, 17, 12146-12160. (<a href=3D"http://dx.d=
oi.org/10.1039/C5CP01425E" rel=3D"noreferrer" target=3D"_blank">http://dx.d=
oi.org/10.1039/C5C<wbr>P01425E</a>)<br>
Reviews on Performance:<br>
2.=C2=A0 =C2=A0 =C2=A0 Peverati, R.; Truhlar, D. G., Phil. Trans. R. Soc. A=
 2014, 372, 20120476. (<a href=3D"http://dx.doi.org/10.1098/rsta.2012.0476"=
 rel=3D"noreferrer" target=3D"_blank">http://dx.doi.org/10.1098/rst<wbr>a.2=
012.0476</a>)<br>
3.=C2=A0 =C2=A0 =C2=A0 Yu, H. S.; Li, S. L.; Truhlar, D. G., J. Chem. Phys.=
 2016, 145, 130901. (<a href=3D"http://dx.doi.org/10.1063/1.4963168" rel=3D=
"noreferrer" target=3D"_blank">http://dx.doi.org/10.1063/1.4<wbr>963168</a>=
)<br>
4.=C2=A0 =C2=A0 =C2=A0 Yu, H. S.; He, X.; Li, S. L.; Truhlar, D. G., Chem. =
Sci. 2016, 7, 5032-5051. (<a href=3D"http://dx.doi.org/10.1039/C6SC00705H" =
rel=3D"noreferrer" target=3D"_blank">http://dx.doi.org/10.1039/C6S<wbr>C007=
05H</a>) =E2=80=94 as part of their MN15 paper<br>
<br>
&gt; From the Grimme Group:<br>
GMTKN30 database+evaluations:<br>
5.=C2=A0 =C2=A0 =C2=A0 Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 201=
1, 7, 291-309. (<a href=3D"http://dx.doi.org/10.1021/ct100466k" rel=3D"nore=
ferrer" target=3D"_blank">http://dx.doi.org/10.1021/ct1<wbr>00466k</a>)<br>
6.=C2=A0 =C2=A0 =C2=A0 Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 201=
0, 6, 107-126. (<a href=3D"http://dx.doi.org/10.1021/ct900489g" rel=3D"nore=
ferrer" target=3D"_blank">http://dx.doi.org/10.1021/ct9<wbr>00489g</a>)<br>
<br>
&gt; From the Head-Gordon Group:<br>
evaluation database + some evaluation (as part of their wB97M-V paper):<br>
7.=C2=A0 =C2=A0 =C2=A0 Mardirossian, N.; Head-Gordon, M., J. Chem. Phys. 20=
16, 144, 214110. (<a href=3D"http://dx.doi.org/10.1063/1.4952647" rel=3D"no=
referrer" target=3D"_blank">http://dx.doi.org/10.1063/1.4<wbr>952647</a>)<b=
r>
<br>
I hope this helps people navigate these tumultuous waters.<br>
<br>
Respectively,<br>
<br>
Mark.<br>
<br>
P.S. My apologies in advance if I have inadvertently offended anyone.<br>
------------------------------<wbr>-----------------------<br>
Dr. Mark Iron,<br>
Computational Chemistry Unit,<br>
Department of Chemical Research Support,<br>
Kimmelman 252,<br>
Weizmann Institute of Science,<br>
Rehovot, Israel 76100.<br>
<br>
Tel: <a href=3D"tel:%2B972%208%20934%206218" value=3D"+97289346218" target=
=3D"_blank">+972 8 934 6218</a><br>
Fax: <a href=3D"tel:%2B972%208%20934%203029" value=3D"+97289343029" target=
=3D"_blank">+972 8 934 3029</a><br>
<br>
e-mail: mark.a.iron.:.<a href=3D"http://weizmann.ac.il" rel=3D"noreferrer" =
target=3D"_blank">weizmann.ac.il</a><br>
web: <a href=3D"http://www.weizmann.ac.il/~coiron/" rel=3D"noreferrer" targ=
et=3D"_blank">http://www.weizmann.ac.il/~coi<wbr>ron/</a><br>
web: <a href=3D"https://www.facebook.com/ChemicalResearchSupport" rel=3D"no=
referrer" target=3D"_blank">https://www.facebook.com/Chemi<wbr>calResearchS=
upport</a> (Department)<br>
<br>
No trees were killed in the sending of this message.<br>
However, a large number of electrons were terribly inconvenienced.<br>
<br>
<br>
<br>
&gt; On Oct. 17, 2016, at 3:08 PM, Marcel Swart marcel.swart|,|<a href=3D"h=
ttp://icrea.cat" rel=3D"noreferrer" target=3D"_blank">icrea.cat</a> &lt;own=
er-chemistry.:.<a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_bla=
nk">ccl.net</a>&gt; wrote:<br>
&gt;<br>
&gt;<br>
&gt; Sent to CCL by: &quot;Marcel=C2=A0 Swart&quot; [marcel.swart . <a href=
=3D"http://icrea.cat" rel=3D"noreferrer" target=3D"_blank">icrea.cat</a>]<b=
r>
&gt; Dear all,<br>
&gt;<br>
&gt; the results for the 2016 edition of the #DFTpoll have been published:<=
br>
&gt; <a href=3D"http://www.marcelswart.eu/dft-poll/index.html" rel=3D"noref=
errer" target=3D"_blank">http://www.marcelswart.eu/dft-<wbr>poll/index.html=
</a><br>
&gt;<br>
&gt; Marcel Swart<br>
&gt; Matthias Bickelhaupt<br>
&gt; Miquel Duran<br>
&gt;<br>
&gt; ______________________________<wbr>_______<br>
&gt; Prof Dr Marcel Swart, FRSC<br>
&gt;<br>
&gt; ICREA Research Professor at<br>
&gt; Institut de Qumica Computacional i Catlisi (IQCC)<br>
&gt; Univ. Girona (Spain)<br>
&gt;<br>
&gt; COST Action CM1305 (ECOSTBio) chair<br>
&gt; Girona Seminar 2016 organizer<br>
&gt; IQCC director<br>
&gt; RSC Advances associate editor<br>
&gt; Young Academy of Europe member<br>
&gt;<br>
&gt; Web<br>
&gt; <a href=3D"http://www.marcelswart.eu" rel=3D"noreferrer" target=3D"_bl=
ank">http://www.marcelswart.eu</a><br>
&gt; vCard<br>
&gt; addressbook://<a href=3D"http://www.marcelswart.eu/MSwart.vcf" rel=3D"=
noreferrer" target=3D"_blank">www.marcelswart.<wbr>eu/MSwart.vcf</a>&gt;<br=
>
<div class=3D"m_7216669019229105193HOEnZb"><div class=3D"m_7216669019229105=
193h5">&gt;<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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</div></div></blockquote></div><br></div></div>

--94eb2c093978142783053f3a4b06--


From owner-chemistry@ccl.net Wed Oct 19 13:31:01 2016
From: "Jim Kress jimkress35,gmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52429-161019125431-29772-XswqJo+J/F4+mtafuIxkGQ^^^server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35]|[gmail.com>
Content-Language: en-us
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
	charset="iso-8859-1"
Date: Wed, 19 Oct 2016 12:54:11 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [jimkress35++gmail.com]
Andreas,

Exactly.  Good observation.

Thanks.

Jim

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com|,|ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com|,|ccl.net] On Behalf Of Andreas
Klamt klamt-x-cosmologic.de
Sent: Wednesday, October 19, 2016 1:15 AM
To: Kress, Jim  <jimkress35|,|gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Andreas Klamt [klamt^cosmologic.de] "Search in Google and
read review articles". If it would be so simple:
Sometimes review articles and Google/Wikipedia entries are very biased.
In the solvation field a recent review
"A review of methods for the calculation of solution free energies and the
modelling of systems in solution", Phys.Chem.Chem.Phys., 2015, 17, 6174
describes the field from the very limited perspective of the authors who
apparently only know QSPR and 3D-RISM. All other methods are discredited.
The authors don't care about the fact that the best quality of dG_solvation
on larger datasets is in the order of 1.2 kcal/mol (MUE), while the best
solvation methods have about 0.5 kcal/mol (SMx) and meanwhile about 0.4
kcal/mol for COSMO-RS.
By the way, PCCP did not publish my critical comment on this article,
because it was too critical. It would have shown that PCCP selected a biased
author for a review.

Hence the question is: How does a layman find out whether a review is
written by a person who knows the field is not biased. 

Andreas

Am 18.10.2016 um 20:41 schrieb Susi Lehtola
susi.lehtola(-)alumni.helsinki.fi:
>
> Sent to CCL by: Susi Lehtola [susi.lehtola-.-alumni.helsinki.fi]
> On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
>> If you have a better way of bringing order out of this chaos, then 
>> provide it.  Otherwise your denigrating comments are unhelpful and 
>> without merit.
>
> I guess you didn't read my messages. I have given two suggestions:
> include newer functionals and/or don't prescreen the poll by only 
> including old functionals.


--
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch�ftsf�hrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt*o*cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF:
Prof. Dr. Andreas Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 14:32:00 2016
From: "David Mannock dmannock++yahoo.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52430-161019122310-2463-oiVVbgUq5mRy/5YzCcHa4g],[server.ccl.net>
X-Original-From: David Mannock <dmannock%x%yahoo.com>
Content-Type: multipart/alternative; 
	boundary="----=_Part_989031_117615995.1476893704370"
Date: Wed, 19 Oct 2016 16:15:04 +0000 (UTC)
MIME-Version: 1.0


Sent to CCL by: David Mannock [dmannock(a)yahoo.com]
------=_Part_989031_117615995.1476893704370
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

Gentlemen! This argument seems to appear here every year. Extending the lis=
t of sets is a good idea and updated information on the pros and cons of ea=
ch one is invaluable. In the meantime, I'll leave you with this link. Enjoy=
! Dave

https://www.youtube.com/watch?v=3DkQFKtI6gn9Y=20

    On Wednesday, October 19, 2016 9:55 AM, Andreas Klamt klamt-x-cosmologi=
c.de <owner-chemistry|,|ccl.net> wrote:
=20

=20
Sent to CCL by: Andreas Klamt [klamt^cosmologic.de]
"Search in Google and read review articles". If it would be so simple:
Sometimes review articles and Google/Wikipedia entries are very biased.
In the solvation field a recent review
"A review of methods for the calculation of solution free energies and
the modelling of systems in solution", Phys.Chem.Chem.Phys., 2015, 17, 6174
describes the field from the very limited perspective of the authors who
apparently only know QSPR and 3D-RISM. All other methods are
discredited. The authors don't care about the fact that the best quality
of dG_solvation on larger datasets is in the order of 1.2 kcal/mol
(MUE), while the best solvation methods have about 0.5 kcal/mol (SMx)
and meanwhile about 0.4 kcal/mol for COSMO-RS.
By the way, PCCP did not publish my critical comment on this article,
because it was too critical. It would have shown that PCCP selected a
biased author for a review.

Hence the question is: How does a layman find out whether a review is
written by a person who knows the field is not biased.=20

Andreas

Am 18.10.2016 um 20:41 schrieb Susi Lehtola
susi.lehtola(-)alumni.helsinki.fi:
>
> Sent to CCL by: Susi Lehtola [susi.lehtola-.-alumni.helsinki.fi]
> On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
>> If you have a better way of bringing order out of this chaos, then
>> provide
>> it.=C2=A0 Otherwise your denigrating comments are unhelpful and without
>> merit.
>
> I guess you didn't read my messages. I have given two suggestions:
> include newer functionals and/or don't prescreen the poll by only
> including old functionals.


--=20
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch=C3=A4ftsf=C3=BChrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone=C2=A0 =C2=A0=C2=A0=C2=A0 +49-2171-731681
fax=C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 +49-2171-731689
e-mail =C2=A0=C2=A0=C2=A0 klamt*o*cosmologic.de
web=C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 www.cosmologic.de

[University address:=C2=A0 =C2=A0 =C2=A0 Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt



-=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20
=C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20
------=_Part_989031_117615995.1476893704370
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<html><head></head><body><div style=3D"color:#000; background-color:#fff; f=
ont-family:garamond, new york, times, serif;font-size:16px"><div id=3D"yui_=
3_16_0_ym19_1_1476892914260_14068"><span id=3D"yui_3_16_0_ym19_1_1476892914=
260_14123">Gentlemen! This argument seems to appear here every year. Extend=
ing the list of sets is a good idea and updated information on the pros and=
 cons of each one is invaluable. In the meantime, I'll leave you with this =
link. Enjoy! Dave<br></span></div><div id=3D"yui_3_16_0_ym19_1_147689291426=
0_14395"><span id=3D"yui_3_16_0_ym19_1_1476892914260_14123"><br></span></di=
v><div dir=3D"ltr" id=3D"yui_3_16_0_ym19_1_1476892914260_14398"><span id=3D=
"yui_3_16_0_ym19_1_1476892914260_14123"><a href=3D"https://www.youtube.com/=
watch?v=3DkQFKtI6gn9Y">https://www.youtube.com/watch?v=3DkQFKtI6gn9Y</a></s=
pan></div> <div class=3D"qtdSeparateBR"><br><br></div><div class=3D"yahoo_q=
uoted" style=3D"display: block;"> <div style=3D"font-family: garamond, new =
york, times, serif; font-size: 16px;"> <div style=3D"font-family: Helvetica=
Neue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-siz=
e: 16px;"> <div dir=3D"ltr"><font size=3D"2" face=3D"Arial"> On Wednesday, =
October 19, 2016 9:55 AM, Andreas Klamt klamt-x-cosmologic.de &lt;owner-che=
mistry|,|ccl.net&gt; wrote:<br></font></div>  <br><br> <div class=3D"y_msg_co=
ntainer"><br>Sent to CCL by: Andreas Klamt [klamt^cosmologic.de]<br>"Search=
 in Google and read review articles". If it would be so simple:<br>Sometime=
s review articles and Google/Wikipedia entries are very biased.<br>In the s=
olvation field a recent review<br>"A review of methods for the calculation =
of solution free energies and<br>the modelling of systems in solution", Phy=
s.Chem.Chem.Phys., 2015, 17, 6174<br>describes the field from the very limi=
ted perspective of the authors who<br>apparently only know QSPR and 3D-RISM=
. All other methods are<br>discredited. The authors don't care about the fa=
ct that the best quality<br>of dG_solvation on larger datasets is in the or=
der of 1.2 kcal/mol<br>(MUE), while the best solvation methods have about 0=
.5 kcal/mol (SMx)<br>and meanwhile about 0.4 kcal/mol for COSMO-RS.<br>By t=
he way, PCCP did not publish my critical comment on this article,<br>becaus=
e it was too critical. It would have shown that PCCP selected a<br>biased a=
uthor for a review.<br><br>Hence the question is: How does a layman find ou=
t whether a review is<br>written by a person who knows the field is not bia=
sed. <br><br>Andreas<br><br>Am 18.10.2016 um 20:41 schrieb Susi Lehtola<br>=
susi.lehtola(-)alumni.helsinki.fi:<br>&gt;<br>&gt; Sent to CCL by: Susi Leh=
tola [susi.lehtola-.-alumni.helsinki.fi]<br>&gt; On 10/18/2016 08:49 AM, Ji=
m Kress jimkress35{:}gmail.com wrote:<br>&gt;&gt; If you have a better way =
of bringing order out of this chaos, then<br>&gt;&gt; provide<br>&gt;&gt; i=
t.&nbsp; Otherwise your denigrating comments are unhelpful and without<br>&=
gt;&gt; merit.<br>&gt;<br>&gt; I guess you didn't read my messages. I have =
given two suggestions:<br>&gt; include newer functionals and/or don't presc=
reen the poll by only<br>&gt; including old functionals.<br><br><br>-- <br>=
--------------------------------------------------<br><br>Prof. Dr. Andreas=
 Klamt<br>CEO / Gesch=C3=A4ftsf=C3=BChrer<br>COSMOlogic GmbH &amp; Co. KG<b=
r>Imbacher Weg 46<br>D-51379 Leverkusen, Germany<br><br>phone&nbsp; &nbsp;&=
nbsp;&nbsp; +49-2171-731681<br>fax&nbsp; &nbsp; &nbsp;&nbsp;&nbsp; +49-2171=
-731689<br>e-mail &nbsp;&nbsp;&nbsp; klamt*o*cosmologic.de<br>web&nbsp; &nb=
sp; &nbsp;&nbsp;&nbsp; www.cosmologic.de<br><br>[University address:&nbsp; =
&nbsp; &nbsp; Inst. of Physical and<br>Theoretical Chemistry, University of=
 Regensburg]<br><br>HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klam=
t<br>Komplementaer: COSMOlogic Verwaltungs GmbH<br>HRB 49501 Amtsgericht Ko=
eln, GF: Prof. Dr. Andreas Klamt<br><br><br><br>-=3D This is automatically =
added to each message by the mailing script =3D-<br>To recover the email ad=
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ting, check wait time at: <a href=3D"http://www.ccl.net/" target=3D"_blank"=
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get=3D"_blank">http://www.ccl.net/jobs </a><br>Conferences: <a href=3D"http=
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//www.ccl.net/spammers.txt</a><br><br>RTFI: <a href=3D"http://www.ccl.net/c=
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/div></div></body></html>
------=_Part_989031_117615995.1476893704370--


From owner-chemistry@ccl.net Wed Oct 19 15:07:00 2016
From: "Marcos Verissimo Alves marcos_verissimo.:.id.uff.br" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52431-161019144544-30000-rhXaKTe4N1/tpXOmN6VPyQ*o*server.ccl.net>
X-Original-From: Marcos Verissimo Alves <marcos_verissimo!A!id.uff.br>
Content-Type: multipart/alternative; boundary=001a114dac52659d08053f3c365c
Date: Wed, 19 Oct 2016 15:45:26 -0300
MIME-Version: 1.0


Sent to CCL by: Marcos Verissimo Alves [marcos_verissimo{}id.uff.br]
--001a114dac52659d08053f3c365c
Content-Type: text/plain; charset=UTF-8
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Guys,

Would you please be kind and carry on with the flame war outside the list?
These messages are just piling up in the mailboxes and generating
notifications about something that is taking no one anywhere good.

Best regards,

Marcos

---

Prof. Dr. Marcos Verissimo Alves
Prof. Adjunto II, Curso de F=C3=ADsica Computacional
Coordenador do Polo 15 do Mestrado Nacional Profissional em Ensino de
F=C3=ADsica - SBF/Capes
Instituto de Ci=C3=AAncias Exatas
Universidade Federal Fluminense
Volta Redonda - RJ, Brasil

2016-10-19 11:41 GMT-03:00 Jim Kress jimkress35 _ gmail.com <
owner-chemistry|*|ccl.net>:

>
> Sent to CCL by: "Jim Kress" [jimkress35^gmail.com]
> Andreas,
>
> Belittle
>
> verb
>
> make (someone or something) seem unimportant:
>
> synonyms: disparage, denigrate, run down, deprecate, depreciate
>
> That's what the people to whom I responded did.  I was describing their
> actions.  I did not infer intent.
>
> We will have to choose to disagree on my "intent", since it seems that
> "intent inference" is running rampant on the list.
>
> As I have stated previously, if people want to criticize then they should
> be
> prepared to provide practical, actionable alternatives. I have yet to see
> any.
>
> Jim
>
> -----Original Message-----
> > From: owner-chemistry+jimkress35=3D=3Dgmail.com:ccl.net
> [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com:ccl.net] On Behalf Of
> Andreas
> Klamt klamt_-_cosmologic.de
> Sent: Wednesday, October 19, 2016 2:46 AM
> To: Kress, Jim  <jimkress35:gmail.com>
> Subject: CCL: CCL #DFT16poll results are out
>
>
> Sent to CCL by: Andreas Klamt [klamt.:.cosmologic.de] Jim,
>
> your sentences
> "Don't belittle the efforts of others to bring some order out of the chao=
s
> of density functional land.  Your attempt to belittle the good work of
> others does not make you more "superior".
> People who have to put others down are doing it for the purpose of raisin=
g
> themselves up - which inevitably leads to their own diminution."
>
> pretty much sound like bashing, at least in my ears. The critical comment=
s
> on the DFT poll had no tast of "belittling", they just were expressions o=
f
> a
> different opinion.
>
> Best regards
>
> Andreas
>
> Am 19.10.2016 um 06:43 schrieb Jim Kress jimkress35 _ gmail.com:
> > Sent to CCL by: "Jim Kress" [jimkress35%%gmail.com] Andreas,
> >
> > Please provide an example where I "bashed someone".  The extent of my
> > comments was to respond to people bashing the DFT poll, pointing out
> > to them that their denigration of the poll was inappropriate
> > particularly if they can't provide a superior, and rational, methodolog=
y.
> >
> > Any assertion that I was trying to keep people from raising critical
> > arguments is false.  My point of view is that if you are going to
> > criticize someone else's work, you should be prepared to offer a
> > superior and practical alternative.  I see nothing wrong with the
> > expectation that criticism requires provision of a better alternative.
> >
> > Jim
> >
> > -----Original Message-----
> >> From: owner-chemistry+jimkress35=3D=3Dgmail.com-#-ccl.net
> > [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com-#-ccl.net] On Behalf =
Of
> > Andreas Klamt klamt]![cosmologic.de
> > Sent: Tuesday, October 18, 2016 4:43 PM
> > To: Kress, Jim  <jimkress35-#-gmail.com>
> > Subject: CCL: CCL #DFT16poll results are out
> >
> >
> > Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de] to Jim Kress:
> >
> > Jim,
> >
> > you may be right in your defense for the poll (although I do not like
> > if science becomes a question of majority votes).
> > But the way your are bashing the people who wrote critical comments on
> > the poll is not acceptable. CCl is a discussion forum, and critical
> > voices must be allowed, yes they should be welcome!!!
> >
> > We need more people in science who have the courage to raise critical
> > arguments!!!
> > If the majority has good scientific arguments, these arguments may be
> > repeated. That is o.k. But a personal offense against people raising
> > critical opinions is unacceptable.
> >
> > Best regards
> >
> > Andreas
> >
> > Am 18.10.2016 um 17:49 schrieb Jim Kress jimkress35{:}gmail.com:
> >> Sent to CCL by: "Jim Kress" [jimkress35^_^gmail.com] Lehtola, Molt et
> >> al:
> >>
> >> Most rational people use the poll as a STARTING POINT and then
> >> investigate
> >>> from there.  If you actually read the poll in depth it does provide
> >>> good
> >> insight for further exploration, especially as it is divided into
> >> various categories of interest.
> >>
> >> I stated that the poll is helpful, not the final answer.  It at least
> >> provides a starting point for those who are bewildered by the
> >> plethora of functionals.
> >>
> >> If you don't want to use it, fine.  Don't belittle the efforts of
> >> others to bring some order out of the chaos of density functional
> >> land.  Your attempt to belittle the good work of others does not make
> >> you
> > more "superior".
> >> People who have to put others down are doing it for the purpose of
> >> raising themselves up - which inevitably leads to their own diminution=
.
> >>
> >> If you have a better way of bringing order out of this chaos, then
> >> provide it.  Otherwise your denigrating comments are unhelpful and
> >> without
> > merit.
> >> Jim Kress>
> >>
> >>
> >
> > --
> > --------------------------------------------------
> >
> > Prof. Dr. Andreas Klamt
> > CEO / Gesch=C3=A4ftsf=C3=BChrer
> > COSMOlogic GmbH & Co. KG
> > Imbacher Weg 46
> > D-51379 Leverkusen, Germany
> >
> > phone         +49-2171-731681
> > fax           +49-2171-731689
> > e-mail        klamt_._cosmologic.de
> > web           www.cosmologic.de
> >
> > [University address:      Inst. of Physical and
> > Theoretical Chemistry, University of Regensburg]
> >
> > HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
> > Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln,
> GF:
> > Prof. Dr. Andreas
> > Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net
> > /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
> >
> >
>
>
> --
> --------------------------------------------------
>
> Prof. Dr. Andreas Klamt
> CEO / Gesch=C3=A4ftsf=C3=BChrer
> COSMOlogic GmbH & Co. KG
> Imbacher Weg 46
> D-51379 Leverkusen, Germany
>
> phone   +49-2171-731681
> fax     +49-2171-731689
> e-mail  klamt#cosmologic.de
> web     www.cosmologic.de
>
> [University address:      Inst. of Physical and
> Theoretical Chemistry, University of Regensburg]
>
> HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
> Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, G=
F:
> Prof. Dr. Andreas Klamthttp://www.ccl.net/cgi-
> bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_
> unsub.shtmlhttp://www.ccl.net/spammers.txt
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>

--001a114dac52659d08053f3c365c
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">Guys,<div><br></div><div>Would you please be kind and carr=
y on with the flame war outside the list? These messages are just piling up=
 in the mailboxes and generating notifications about something that is taki=
ng no one anywhere good.</div><div><br></div><div>Best regards,</div><div><=
br></div><div>Marcos</div></div><div class=3D"gmail_extra"><br clear=3D"all=
"><div><div class=3D"gmail_signature" data-smartmail=3D"gmail_signature"><d=
iv dir=3D"ltr"><div><div dir=3D"ltr"><div><div dir=3D"ltr"><div><div dir=3D=
"ltr"><div>---</div><div><br></div>Prof. Dr. Marcos Verissimo Alves<div>Pro=
f. Adjunto II, Curso de F=C3=ADsica Computacional</div><div><span style=3D"=
font-size:small">Coordenador do Polo 15 do Mestrado Nacional Profissional e=
m Ensino de F=C3=ADsica - SBF/Capes</span><br></div><div>Instituto de Ci=C3=
=AAncias Exatas</div><div>Universidade Federal Fluminense</div><div>Volta R=
edonda - RJ, Brasil</div></div></div></div></div></div></div></div></div></=
div>
<br><div class=3D"gmail_quote">2016-10-19 11:41 GMT-03:00 Jim Kress jimkres=
s35 _ <a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a h=
ref=3D"mailto:owner-chemistry|*|ccl.net" target=3D"_blank">owner-chemistry|*|cc=
l.net</a>&gt;</span>:<br><blockquote class=3D"gmail_quote" style=3D"margin:=
0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Jim Kress&quot; [jimkress35^<a href=3D"http://gmail.c=
om" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>]<br>
Andreas,<br>
<br>
Belittle<br>
<br>
verb<br>
<br>
make (someone or something) seem unimportant:<br>
<br>
synonyms: disparage, denigrate, run down, deprecate, depreciate<br>
<br>
That&#39;s what the people to whom I responded did.=C2=A0 I was describing =
their<br>
actions.=C2=A0 I did not infer intent.<br>
<br>
We will have to choose to disagree on my &quot;intent&quot;, since it seems=
 that<br>
&quot;intent inference&quot; is running rampant on the list.<br>
<br>
As I have stated previously, if people want to criticize then they should b=
e<br>
prepared to provide practical, actionable alternatives. I have yet to see<b=
r>
any.<br>
<br>
Jim<br>
<span class=3D""><br>
-----Original Message-----<br>
&gt; From: owner-chemistry+jimkress35=3D=3D<wbr>gmail.com:c<a href=3D"http:=
//cl.net" rel=3D"noreferrer" target=3D"_blank">cl.net</a><br>
</span><span class=3D"">[mailto:<a href=3D"mailto:owner-chemistry%2Bjimkres=
s35">owner-chemistry+<wbr>jimkress35</a>=3D=3Dgmail.com:c<a href=3D"http://=
cl.net" rel=3D"noreferrer" target=3D"_blank">cl.net</a>] On Behalf Of Andre=
as<br>
Klamt <a href=3D"http://klamt_-_cosmologic.de" rel=3D"noreferrer" target=3D=
"_blank">klamt_-_cosmologic.de</a><br>
Sent: Wednesday, October 19, 2016 2:46 AM<br>
To: Kress, Jim=C2=A0 &lt;jimkress35:<a href=3D"http://gmail.com" rel=3D"nor=
eferrer" target=3D"_blank">gmail.com</a>&gt;<br>
Subject: CCL: CCL #DFT16poll results are out<br>
<br>
<br>
</span><span class=3D"">Sent to CCL by: Andreas Klamt [klamt.:.<a href=3D"h=
ttp://cosmologic.de" rel=3D"noreferrer" target=3D"_blank">cosmologic.de</a>=
] Jim,<br>
<br>
your sentences<br>
&quot;Don&#39;t belittle the efforts of others to bring some order out of t=
he chaos<br>
of density functional land.=C2=A0 Your attempt to belittle the good work of=
<br>
others does not make you more &quot;superior&quot;.<br>
People who have to put others down are doing it for the purpose of raising<=
br>
themselves up - which inevitably leads to their own diminution.&quot;<br>
<br>
pretty much sound like bashing, at least in my ears. The critical comments<=
br>
on the DFT poll had no tast of &quot;belittling&quot;, they just were expre=
ssions of a<br>
different opinion.<br>
<br>
Best regards<br>
<br>
Andreas<br>
<br>
Am 19.10.2016 um 06:43 schrieb Jim Kress jimkress35 _ <a href=3D"http://gma=
il.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>:<br>
&gt; Sent to CCL by: &quot;Jim Kress&quot; [jimkress35%%<a href=3D"http://g=
mail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>] Andreas,<br>
&gt;<br>
&gt; Please provide an example where I &quot;bashed someone&quot;.=C2=A0 Th=
e extent of my<br>
&gt; comments was to respond to people bashing the DFT poll, pointing out<b=
r>
&gt; to them that their denigration of the poll was inappropriate<br>
&gt; particularly if they can&#39;t provide a superior, and rational, metho=
dology.<br>
&gt;<br>
</span><span class=3D"">&gt; Any assertion that I was trying to keep people=
 from raising critical<br>
</span>&gt; arguments is false.=C2=A0 My point of view is that if you are g=
oing to<br>
<span class=3D"">&gt; criticize someone else&#39;s work, you should be prep=
ared to offer a<br>
&gt; superior and practical alternative.=C2=A0 I see nothing wrong with the=
<br>
&gt; expectation that criticism requires provision of a better alternative.=
<br>
&gt;<br>
</span><span class=3D"">&gt; Jim<br>
&gt;<br>
&gt; -----Original Message-----<br>
&gt;&gt; From: owner-chemistry+jimkress35=3D=3D<wbr>gmail.com-#-<a href=3D"=
http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a><br>
&gt; [mailto:<a href=3D"mailto:owner-chemistry%2Bjimkress35">owner-chemistr=
y+<wbr>jimkress35</a>=3D=3Dgmail.com-#-<a href=3D"http://ccl.net" rel=3D"no=
referrer" target=3D"_blank">ccl.<wbr>net</a>] On Behalf Of<br>
&gt; Andreas Klamt klamt]![<a href=3D"http://cosmologic.de" rel=3D"noreferr=
er" target=3D"_blank">cosmologic.de</a><br>
&gt; Sent: Tuesday, October 18, 2016 4:43 PM<br>
&gt; To: Kress, Jim=C2=A0 &lt;jimkress35-#-<a href=3D"http://gmail.com" rel=
=3D"noreferrer" target=3D"_blank">gmail.com</a>&gt;<br>
</span><span class=3D"">&gt; Subject: CCL: CCL #DFT16poll results are out<b=
r>
&gt;<br>
&gt;<br>
</span><div><div class=3D"h5">&gt; Sent to CCL by: Andreas Klamt [klamt-.-<=
a href=3D"http://cosmologic.de" rel=3D"noreferrer" target=3D"_blank">cosmol=
ogic.de</a>] to Jim Kress:<br>
&gt;<br>
&gt; Jim,<br>
&gt;<br>
&gt; you may be right in your defense for the poll (although I do not like<=
br>
&gt; if science becomes a question of majority votes).<br>
&gt; But the way your are bashing the people who wrote critical comments on=
<br>
&gt; the poll is not acceptable. CCl is a discussion forum, and critical<br=
>
&gt; voices must be allowed, yes they should be welcome!!!<br>
&gt;<br>
&gt; We need more people in science who have the courage to raise critical<=
br>
&gt; arguments!!!<br>
&gt; If the majority has good scientific arguments, these arguments may be<=
br>
&gt; repeated. That is o.k. But a personal offense against people raising<b=
r>
&gt; critical opinions is unacceptable.<br>
&gt;<br>
&gt; Best regards<br>
&gt;<br>
&gt; Andreas<br>
&gt;<br>
&gt; Am 18.10.2016 um 17:49 schrieb Jim Kress jimkress35{:}<a href=3D"http:=
//gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>:<br>
&gt;&gt; Sent to CCL by: &quot;Jim Kress&quot; [jimkress35^_^<a href=3D"htt=
p://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>] Lehtola,=
 Molt et<br>
&gt;&gt; al:<br>
&gt;&gt;<br>
&gt;&gt; Most rational people use the poll as a STARTING POINT and then<br>
&gt;&gt; investigate<br>
&gt;&gt;&gt; from there.=C2=A0 If you actually read the poll in depth it do=
es provide<br>
&gt;&gt;&gt; good<br>
&gt;&gt; insight for further exploration, especially as it is divided into<=
br>
&gt;&gt; various categories of interest.<br>
&gt;&gt;<br>
&gt;&gt; I stated that the poll is helpful, not the final answer.=C2=A0 It =
at least<br>
&gt;&gt; provides a starting point for those who are bewildered by the<br>
&gt;&gt; plethora of functionals.<br>
&gt;&gt;<br>
&gt;&gt; If you don&#39;t want to use it, fine.=C2=A0 Don&#39;t belittle th=
e efforts of<br>
&gt;&gt; others to bring some order out of the chaos of density functional<=
br>
&gt;&gt; land.=C2=A0 Your attempt to belittle the good work of others does =
not make<br>
&gt;&gt; you<br>
&gt; more &quot;superior&quot;.<br>
&gt;&gt; People who have to put others down are doing it for the purpose of=
<br>
&gt;&gt; raising themselves up - which inevitably leads to their own diminu=
tion.<br>
&gt;&gt;<br>
</div></div><span class=3D"">&gt;&gt; If you have a better way of bringing =
order out of this chaos, then<br>
&gt;&gt; provide it.=C2=A0 Otherwise your denigrating comments are unhelpfu=
l and<br>
&gt;&gt; without<br>
&gt; merit.<br>
</span>&gt;&gt; Jim Kress&gt;<br>
<span class=3D"">&gt;&gt;<br>
&gt;&gt;<br>
&gt;<br>
&gt; --<br>
&gt; ------------------------------<wbr>--------------------<br>
&gt;<br>
&gt; Prof. Dr. Andreas Klamt<br>
&gt; CEO / Gesch=C3=A4ftsf=C3=BChrer<br>
&gt; COSMOlogic GmbH &amp; Co. KG<br>
&gt; Imbacher Weg 46<br>
&gt; D-51379 Leverkusen, Germany<br>
&gt;<br>
&gt; phone=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0<a href=3D"tel:%2B49-2171-73168=
1" value=3D"+492171731681">+49-2171-731681</a><br>
&gt; fax=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0<a href=3D"tel:%2B49-2171-=
731689" value=3D"+492171731689">+49-2171-731689</a><br>
</span>&gt; e-mail=C2=A0 =C2=A0 =C2=A0 =C2=A0 klamt_._<a href=3D"http://cos=
mologic.de" rel=3D"noreferrer" target=3D"_blank">cosmologic.de</a><br>
<span class=3D"">&gt; web=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0<a href=
=3D"http://www.cosmologic.de" rel=3D"noreferrer" target=3D"_blank">www.cosm=
ologic.de</a><br>
&gt;<br>
&gt; [University address:=C2=A0 =C2=A0 =C2=A0 Inst. of Physical and<br>
&gt; Theoretical Chemistry, University of Regensburg]<br>
&gt;<br>
&gt; HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt<br>
&gt; Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln=
,<br>
GF:<br>
&gt; Prof. Dr. Andreas<br>
</span>&gt; Klamthttp://<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_=
messagehttp://www.ccl.net" rel=3D"noreferrer" target=3D"_blank">www.ccl.net=
/cgi-<wbr>bin/ccl/send_ccl_messagehttp:/<wbr>/www.ccl.net</a><br>
&gt; /chemistry/sub_unsub.<wbr>shtmlhttp://<a href=3D"http://www.ccl.net/sp=
ammers.txt" rel=3D"noreferrer" target=3D"_blank">www.ccl.net/<wbr>spammers.=
txt</a>&gt;<br>
<span class=3D"">&gt;<br>
&gt;<br>
<br>
<br>
--<br>
------------------------------<wbr>--------------------<br>
<br>
Prof. Dr. Andreas Klamt<br>
CEO / Gesch=C3=A4ftsf=C3=BChrer<br>
COSMOlogic GmbH &amp; Co. KG<br>
Imbacher Weg 46<br>
D-51379 Leverkusen, Germany<br>
<br>
phone=C2=A0 =C2=A0<a href=3D"tel:%2B49-2171-731681" value=3D"+492171731681"=
>+49-2171-731681</a><br>
fax=C2=A0 =C2=A0 =C2=A0<a href=3D"tel:%2B49-2171-731689" value=3D"+49217173=
1689">+49-2171-731689</a><br>
</span>e-mail=C2=A0 klamt#<a href=3D"http://cosmologic.de" rel=3D"noreferre=
r" target=3D"_blank">cosmologic.de</a><br>
<span class=3D"">web=C2=A0 =C2=A0 =C2=A0<a href=3D"http://www.cosmologic.de=
" rel=3D"noreferrer" target=3D"_blank">www.cosmologic.de</a><br>
<br>
[University address:=C2=A0 =C2=A0 =C2=A0 Inst. of Physical and<br>
Theoretical Chemistry, University of Regensburg]<br>
<br>
HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt<br>
Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF:=
<br>
</span>Prof. Dr. Andreas Klamthttp://<a href=3D"http://www.ccl.net/cgi-bin/=
ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.=
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--001a114dac52659d08053f3c365c--


From owner-chemistry@ccl.net Wed Oct 19 15:42:01 2016
From: "Jim Kress jimkress35()gmail.com" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52432-161019153218-938-ZWjn3nWCETWbgD3NUZv58w_-_server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35|,|gmail.com>
Content-Language: en-us
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	charset="us-ascii"
Date: Wed, 19 Oct 2016 15:31:57 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [jimkress35|-|gmail.com]
Mezei,

LOL.  You are free to have your own opinion, as am I.  

However, your hypotheticals are amusing.

Jim Kress

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com]![ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com]![ccl.net] On Behalf Of Mezei,
Mihaly mihaly.mezei^^mssm.edu
Sent: Wednesday, October 19, 2016 10:14 AM
To: Kress, Jim  <jimkress35]![gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: "Mezei, Mihaly" [mihaly.mezei_._mssm.edu]
> Any assertion that I was trying to keep people from raising critical 
> arguments is false.

No, it is not:

> My point of view is that if you are going to criticize someone else's 
> work, you should be prepared to offer a superior and practical 
> alternative.  I see nothing wrong with the expectation that criticism 
> requires provision of a better alternative.

I do, that is, see wrong. If I read a paper describing the proof of an open
conjecture and I spot an error in the proof, do I have to provide a valid
proof before I can point out the error? Or, worse, if I read a description
of a perpetual motion machine, do I have to construct a working one before I
point out where the putative machine would fail?

Mihaly Mezei

Department of Pharmacological Sciences, Icahn School of Medicine at Mount
Sinai
Voice:  (212) 659-5475   Fax: (212) 849-2456
WWW (MSSM home):
http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=00000725000014971
92632
WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei WWW
(Department):
http://www.mssm.edu/departments-and-institutes/pharmacological-scienceshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 16:16:00 2016
From: "Daniel Morales Salazar danielmoralessalazar91|,|gmail.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52433-161019140257-28367-d+ZdTwaTG3lMTXB8NZdTZg---server.ccl.net>
X-Original-From: Daniel Morales Salazar <danielmoralessalazar91^^^gmail.com>
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Date: Wed, 19 Oct 2016 20:02:49 +0200
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Sent to CCL by: Daniel Morales Salazar [danielmoralessalazar91]![gmail.com]
--001a113cf56407b416053f3b9ec6
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Dear,

I also like the polls because they give me an idea of what most scientists
use and like, which may be a good first approach when it comes to
reliability (i.e as opposed to trying to re-theorize everything, or fail
under the biased opinion of a single author), albeit at the expense of
accuracy in some cases; however, that is when I use my intuition  and go to
the literature, compare the performance of specific, different
functionals,  based on the problem I am trying to solve. For some of the
simple problems I currently tackle, I run a parent system with two or three
different functionals to evaluate the reliability of the results.

Personally, I would give more credit to old functionals that "perform well"
than to new ones that perform just as well as the older ones, and that
would be one thing I would change about the poll. I would like to hear some
arguments for/against this.

Also, from  the comments of some members, I would also add to the poll some
of the newer functionals that may have been excluded so far, either from an
availability perspective software-wise or from a personal taste, but that
nevertheless should not effect the final purpose of a DFT poll.

Kindly,

Daniel Morales Salazar

Bachelor of Science in Chemistry, Georgia Institute of Technology

PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory

Uppsala University

Box 523

SE-751 20 Uppsala

Sweden

On Oct 19, 2016 17:44, "Jim Kress jimkress35|a|gmail.com" <
owner-chemistry()ccl.net> wrote:

>
> Sent to CCL by: "Jim Kress" [jimkress35]=3D[gmail.com]
> Lehtola
>
> You complained about the method.  Adding more functionals is the response
> to
> which Marcel responded.  You have yet to provide your "better methodology=
".
>
> Jim Kress
>
> -----Original Message-----
> > From: owner-chemistry+jimkress35=3D=3Dgmail.com{}ccl.net
> [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com{}ccl.net] On Behalf Of =
Susi
> Lehtola susi.lehtola(-)alumni.helsinki.fi
> Sent: Tuesday, October 18, 2016 2:41 PM
> To: Kress, Jim  <jimkress35{}gmail.com>
> Subject: CCL: CCL #DFT16poll results are out
>
>
> Sent to CCL by: Susi Lehtola [susi.lehtola-.-alumni.helsinki.fi]
> On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}gmail.com wrote:
> > If you have a better way of bringing order out of this chaos, then
> > provide it.  Otherwise your denigrating comments are unhelpful and
> without
> merit.
>
> I guess you didn't read my messages. I have given two suggestions:
> include newer functionals and/or don't prescreen the poll by only includi=
ng
> old functionals.
> --
> -----------------------------------------------------------------------
> Mr. Susi Lehtola, PhD             Chemist Postdoctoral Fellow
> susi.lehtola-$-alumni.helsinki.fi   Lawrence Berkeley National Laboratory
> http://www.helsinki.fi/~jzlehtol  USA
> -----------------------------------------------------------------------ht
> tp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>

--001a113cf56407b416053f3b9ec6
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><p dir=3D"ltr">Dear,</p>
<p dir=3D"ltr">I also like the polls because they give me an idea of what m=
ost scientists use and like, which may be a good first approach when it com=
es to reliability (i.e as opposed to trying to re-theorize everything, or f=
ail under the biased opinion of a single author), albeit at the expense of =
accuracy in some cases; however, that is when I use my intuition=C2=A0 and =
go to the literature, compare the performance of specific, different functi=
onals,=C2=A0 based on the problem I am trying to solve. For some of the sim=
ple problems I currently tackle, I run a parent system with two or three di=
fferent functionals to evaluate the reliability of the results. </p>
<p dir=3D"ltr">Personally, I would give more credit to old functionals that=
 &quot;perform well&quot; than to new ones that perform just as well as the=
 older ones, and that would be one thing I would change about the poll. I w=
ould like to hear some arguments for/against this.</p>
<p dir=3D"ltr">Also, from=C2=A0 the comments of some members, I would also =
add to the poll some of the newer functionals that may have been excluded s=
o far, either from an availability perspective software-wise or from a pers=
onal taste, but that nevertheless should not effect the final purpose of a =
DFT poll.</p>
<p dir=3D"ltr">Kindly,</p>
<p dir=3D"ltr">Daniel Morales Salazar</p>
<p dir=3D"ltr">Bachelor of Science in Chemistry, Georgia Institute of Techn=
ology</p>
<p dir=3D"ltr">PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m La=
boratory </p>
<p dir=3D"ltr">Uppsala University </p>
<p dir=3D"ltr">Box 523</p>
<p dir=3D"ltr">SE-751 20 Uppsala</p>
<p dir=3D"ltr">Sweden</p>
<div class=3D"gmail_extra"><br><div class=3D"gmail_quote">On Oct 19, 2016 1=
7:44, &quot;Jim Kress jimkress35|a|<a href=3D"http://gmail.com" target=3D"_=
blank">gmail.com</a>&quot; &lt;<a href=3D"mailto:owner-chemistry()ccl.net" t=
arget=3D"_blank">owner-chemistry()ccl.net</a>&gt; wrote:<br type=3D"attribut=
ion"><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-le=
ft:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Jim Kress&quot; [jimkress35]=3D[<a href=3D"http://gma=
il.com" rel=3D"noreferrer" target=3D"_blank">gmail.com</a>]<br>
Lehtola<br>
<br>
You complained about the method.=C2=A0 Adding more functionals is the respo=
nse to<br>
which Marcel responded.=C2=A0 You have yet to provide your &quot;better met=
hodology&quot;.<br>
<br>
Jim Kress<br>
<br>
-----Original Message-----<br>
&gt; From: owner-chemistry+jimkress35=3D=3D<a href=3D"http://gmail.com" rel=
=3D"noreferrer" target=3D"_blank">gm<wbr>ail.com</a>{}<a href=3D"http://ccl=
.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a><br>
[mailto:<a href=3D"mailto:owner-chemistry%2Bjimkress35" target=3D"_blank">o=
wner-chemistry+jimkre<wbr>ss35</a>=3D=3D<a href=3D"http://gmail.com" rel=3D=
"noreferrer" target=3D"_blank">gmail.com</a>{}<a href=3D"http://ccl.net" re=
l=3D"noreferrer" target=3D"_blank">ccl.net</a>] On Behalf Of Susi<br>
Lehtola susi.lehtola(-)<a href=3D"http://alumni.helsinki.fi" rel=3D"norefer=
rer" target=3D"_blank">alumni.helsinki<wbr>.fi</a><br>
Sent: Tuesday, October 18, 2016 2:41 PM<br>
To: Kress, Jim=C2=A0 &lt;jimkress35{}<a href=3D"http://gmail.com" rel=3D"no=
referrer" target=3D"_blank">gmail.com</a>&gt;<br>
Subject: CCL: CCL #DFT16poll results are out<br>
<br>
<br>
Sent to CCL by: Susi Lehtola [susi.lehtola-.-<a href=3D"http://alumni.helsi=
nki.fi" rel=3D"noreferrer" target=3D"_blank">alumni.helsink<wbr>i.fi</a>]<b=
r>
On 10/18/2016 08:49 AM, Jim Kress jimkress35{:}<a href=3D"http://gmail.com"=
 rel=3D"noreferrer" target=3D"_blank">gmail.com</a> wrote:<br>
&gt; If you have a better way of bringing order out of this chaos, then<br>
&gt; provide it.=C2=A0 Otherwise your denigrating comments are unhelpful an=
d without<br>
merit.<br>
<br>
I guess you didn&#39;t read my messages. I have given two suggestions:<br>
include newer functionals and/or don&#39;t prescreen the poll by only inclu=
ding<br>
old functionals.<br>
--<br>
------------------------------<wbr>------------------------------<wbr>-----=
------<br>
Mr. Susi Lehtola, PhD=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Chemis=
t Postdoctoral Fellow<br>
susi.lehtola-$-<a href=3D"http://alumni.helsinki.fi" rel=3D"noreferrer" tar=
get=3D"_blank">alumni.helsinki<wbr>.fi</a>=C2=A0 =C2=A0Lawrence Berkeley Na=
tional Laboratory<br>
<a href=3D"http://www.helsinki.fi/~jzlehtol" rel=3D"noreferrer" target=3D"_=
blank">http://www.helsinki.fi/~jzleht<wbr>ol</a>=C2=A0 USA<br>
------------------------------<wbr>------------------------------<wbr>-----=
------<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.=
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</div>

--001a113cf56407b416053f3b9ec6--


From owner-chemistry@ccl.net Wed Oct 19 16:52:00 2016
From: "Jim Kress jimkress35_-_gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52434-161019153609-3506-qf3V0voBYX10vW5NkwaiCA=server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35{=}gmail.com>
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Date: Wed, 19 Oct 2016 15:35:49 -0400
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Sent to CCL by: "Jim Kress" [jimkress35 : gmail.com]
Mark,

That's a nice start and certainly adds useful information to the discussion.  Perhaps Marcel and his co-workers on the DFT poll could make part of their process a suggestion to participants that they provide a list of review papers to be included in an appendix to their poll results.

The only downside to this would be the paywalls that many people may encounter because they cannot afford pay for the articles referenced.

Jim Kress

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com[-]ccl.net [mailto:owner-chemistry+jimkress35==gmail.com[-]ccl.net] On Behalf Of Mark Iron Mark.A.Iron{:}weizmann.ac.il
Sent: Wednesday, October 19, 2016 4:12 AM
To: Kress, Jim  <jimkress35[-]gmail.com>
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Mark Iron [Mark.A.Iron_._weizmann.ac.il] Dear all,

I have read with interest the whole discussion of the DFT16 poll. Many points have been raised, but I would like to make one important observation about DFT: despite all the work by many respected research groups to develop a universal DFT exchange-correlation functional, there currently isn’t a functional that is suitable for all applications (not to even get into issues of “best”). A functionals that is suitable for one application may not be suitable for others. For example, functionals that perform well for weak interactions (e.g., dispersion-corrected hybrids and double-hybrid functionals) failed miserably in my study of first-row transition metal-bipyridine complexes. (Milko, P.; Iron, M. A., J. Chem. Theory Comput. 2014, 10, 220-235.) Functionals that do well for valence excitations in TDDFT (tauHCTHhybrid and TPSSh) are not reliable for Rydberg excitations (MN15, LC-BOP, LC-BLYP, mPW1K) ([4] and Isegawa, M.; Peverati, R.; Truhlar, D. G., J. Chem. Phys. 2012, 13!
 7, 244104.) Therefore, one needs to choose one’s functionals with care considering the application for which it is being used.

The research groups of Profs. Truhlar, Grimme and Head-Gordon (amongst others I am sure and I apologize in advance for any omissions) have developed extensive datasets (with some overlap) that may be (and have been) used to evaluate the wide variety of functionals available. By considering the published evaluations (references to follow), one can consider the subsets most relevant to one’s application and from there choose which functionals may be appropriate to use for a given application. While this is not a guarantee that the selected functional is actually appropriate — one should always check that one’s results are reasonable — this should provide a reasonable starting guideline.

Selected References:

> From the Truhlar Group:
Database2015 + evaluations:
1.	Yu, H. S.; Zhang, W.; Verma, P.; He, X.; Truhlar, D. G., Phys. Chem. Chem. Phys. 2015, 17, 12146-12160. (http://dx.doi.org/10.1039/C5CP01425E)
Reviews on Performance:
2.	Peverati, R.; Truhlar, D. G., Phil. Trans. R. Soc. A 2014, 372, 20120476. (http://dx.doi.org/10.1098/rsta.2012.0476)
3.	Yu, H. S.; Li, S. L.; Truhlar, D. G., J. Chem. Phys. 2016, 145, 130901. (http://dx.doi.org/10.1063/1.4963168)
4.	Yu, H. S.; He, X.; Li, S. L.; Truhlar, D. G., Chem. Sci. 2016, 7, 5032-5051. (http://dx.doi.org/10.1039/C6SC00705H) — as part of their MN15 paper

> From the Grimme Group:
GMTKN30 database+evaluations: 
5.	Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2011, 7, 291-309. (http://dx.doi.org/10.1021/ct100466k)
6.	Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2010, 6, 107-126. (http://dx.doi.org/10.1021/ct900489g)

> From the Head-Gordon Group:
evaluation database + some evaluation (as part of their wB97M-V paper):
7.	Mardirossian, N.; Head-Gordon, M., J. Chem. Phys. 2016, 144, 214110. (http://dx.doi.org/10.1063/1.4952647)

I hope this helps people navigate these tumultuous waters.

Respectively,

Mark.

P.S. My apologies in advance if I have inadvertently offended anyone.
-----------------------------------------------------
Dr. Mark Iron,
Computational Chemistry Unit,
Department of Chemical Research Support, Kimmelman 252, Weizmann Institute of Science, Rehovot, Israel 76100.

Tel: +972 8 934 6218
Fax: +972 8 934 3029

e-mail: mark.a.iron.:.weizmann.ac.il
web: http://www.weizmann.ac.il/~coiron/
web: https://www.facebook.com/ChemicalResearchSupport (Department)

No trees were killed in the sending of this message.
However, a large number of electrons were terribly inconvenienced.



> On Oct. 17, 2016, at 3:08 PM, Marcel Swart marcel.swart|,|icrea.cat <owner-chemistry.:.ccl.net> wrote:
> 
> 
> Sent to CCL by: "Marcel  Swart" [marcel.swart . icrea.cat] Dear all,
> 
> the results for the 2016 edition of the #DFTpoll have been published:
> http://www.marcelswart.eu/dft-poll/index.html
> 
> Marcel Swart
> Matthias Bickelhaupt
> Miquel Duran
> 
> _____________________________________
> Prof Dr Marcel Swart, FRSC
> 
> ICREA Research Professor at
> Institut de Qumica Computacional i Catlisi (IQCC) Univ. Girona (Spain)
> 
> COST Action CM1305 (ECOSTBio) chair
> Girona Seminar 2016 organizer
> IQCC director
> RSC Advances associate editor
> Young Academy of Europe member
> 
> Web
> http://www.marcelswart.eu
> vCard
> addressbook://www.marcelswart.eu/MSwart.vcfhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Oct 19 18:16:01 2016
From: "Lev Gorenstein lev],[ledorub.poxod.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52435-161019180510-25759-YsFspdSk0tyOl+WKMfqfyA###server.ccl.net>
X-Original-From: Lev Gorenstein <lev() ledorub.poxod.com>
Content-Type: text/plain; charset=US-ASCII; format=flowed
Date: Wed, 19 Oct 2016 18:04:58 -0400 (EDT)
MIME-Version: 1.0


Sent to CCL by: Lev Gorenstein [lev : ledorub.poxod.com]
On Wed, 19 Oct 2016, Jim Kress jimkress35 _ gmail.com wrote:

> As I have stated previously, if people want to criticize then they should be
> prepared to provide practical, actionable alternatives.

Ugggh... no, not at all.


Regards,
 	Lev

-- 
Warning: do not look directly into LASER with remaining eye.

Lev Gorenstein
Senior Scientific Applications Analyst
ITaP Research Computing (RCAC)
Purdue University
YONG-908 | +1 765-496-8281 | lev ~~ purdue.edu


From owner-chemistry@ccl.net Wed Oct 19 18:51:00 2016
From: "Jim Kress jimkress35]^[gmail.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52436-161019184422-17208-EyHGY9FwDeXW0ihDqYv7hA(0)server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35[A]gmail.com>
Content-Language: en-us
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_04BA_01D22A38.C28F1DA0"
Date: Wed, 19 Oct 2016 18:44:00 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [jimkress35++gmail.com]
This is a multipart message in MIME format.

------=_NextPart_000_04BA_01D22A38.C28F1DA0
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	charset="utf-8"
Content-Transfer-Encoding: quoted-printable

Fine with me.

=20

Jim Kress

=20

> From: owner-chemistry+jimkress35=3D=3Dgmail.com-x-ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com-x-ccl.net] On Behalf Of =
Marcos Verissimo Alves marcos_verissimo.:.id.uff.br
Sent: Wednesday, October 19, 2016 2:45 PM
To: Kress, Jim  <jimkress35-x-gmail.com>
Subject: CCL: CCL #DFT16poll results are out

=20

Guys,

=20

Would you please be kind and carry on with the flame war outside the =
list? These messages are just piling up in the mailboxes and generating =
notifications about something that is taking no one anywhere good.

=20

Best regards,

=20

Marcos




---

=20

Prof. Dr. Marcos Verissimo Alves

Prof. Adjunto II, Curso de F=C3=ADsica Computacional

Coordenador do Polo 15 do Mestrado Nacional Profissional em Ensino de =
F=C3=ADsica - SBF/Capes

Instituto de Ci=C3=AAncias Exatas

Universidade Federal Fluminense

Volta Redonda - RJ, Brasil

=20

2016-10-19 11:41 GMT-03:00 Jim Kress jimkress35 _ gmail.com =
<http://gmail.com>  <owner-chemistry]^[ccl.net =
<mailto:owner-chemistry]%5e[ccl.net> >:


Sent to CCL by: "Jim Kress" [jimkress35^gmail.com <http://gmail.com> ]
Andreas,

Belittle

verb

make (someone or something) seem unimportant:

synonyms: disparage, denigrate, run down, deprecate, depreciate

That's what the people to whom I responded did.  I was describing their
actions.  I did not infer intent.

We will have to choose to disagree on my "intent", since it seems that
"intent inference" is running rampant on the list.

As I have stated previously, if people want to criticize then they =
should be
prepared to provide practical, actionable alternatives. I have yet to =
see
any.

Jim

-----Original Message-----
> From: owner-chemistry+jimkress35=3D=3Dgmail.com:ccl.net =
<http://cl.net>=20
[mailto:owner-chemistry+jimkress35 <mailto:owner-chemistry%2Bjimkress35> =
=3D=3Dgmail.com:ccl.net <http://cl.net> ] On Behalf Of Andreas
Klamt klamt_-_cosmologic.de <http://klamt_-_cosmologic.de>=20
Sent: Wednesday, October 19, 2016 2:46 AM
To: Kress, Jim  <jimkress35:gmail.com <http://gmail.com> >
Subject: CCL: CCL #DFT16poll results are out


Sent to CCL by: Andreas Klamt [klamt.:.cosmologic.de =
<http://cosmologic.de> ] Jim,

your sentences
"Don't belittle the efforts of others to bring some order out of the =
chaos
of density functional land.  Your attempt to belittle the good work of
others does not make you more "superior".
People who have to put others down are doing it for the purpose of =
raising
themselves up - which inevitably leads to their own diminution."

pretty much sound like bashing, at least in my ears. The critical =
comments
on the DFT poll had no tast of "belittling", they just were expressions =
of a
different opinion.

Best regards

Andreas

Am 19.10.2016 um 06:43 schrieb Jim Kress jimkress35 _ gmail.com =
<http://gmail.com> :
> Sent to CCL by: "Jim Kress" [jimkress35%%gmail.com <http://gmail.com> =
] Andreas,
>
> Please provide an example where I "bashed someone".  The extent of my
> comments was to respond to people bashing the DFT poll, pointing out
> to them that their denigration of the poll was inappropriate
> particularly if they can't provide a superior, and rational, =
methodology.
>
> Any assertion that I was trying to keep people from raising critical
> arguments is false.  My point of view is that if you are going to
> criticize someone else's work, you should be prepared to offer a
> superior and practical alternative.  I see nothing wrong with the
> expectation that criticism requires provision of a better alternative.
>
> Jim
>
> -----Original Message-----
>> From: owner-chemistry+jimkress35=3D=3Dgmail.com-#-ccl.net =
<http://ccl.net>=20
> [mailto:owner-chemistry+jimkress35 =
<mailto:owner-chemistry%2Bjimkress35> =3D=3Dgmail.com-#-ccl.net =
<http://ccl.net> ] On Behalf Of
> Andreas Klamt klamt]![cosmologic.de <http://cosmologic.de>=20
> Sent: Tuesday, October 18, 2016 4:43 PM
> To: Kress, Jim  <jimkress35-#-gmail.com <http://gmail.com> >
> Subject: CCL: CCL #DFT16poll results are out
>
>

> Sent to CCL by: Andreas Klamt [klamt-.-cosmologic.de =
<http://cosmologic.de> ] to Jim Kress:
>
> Jim,
>
> you may be right in your defense for the poll (although I do not like
> if science becomes a question of majority votes).
> But the way your are bashing the people who wrote critical comments on
> the poll is not acceptable. CCl is a discussion forum, and critical
> voices must be allowed, yes they should be welcome!!!
>
> We need more people in science who have the courage to raise critical
> arguments!!!
> If the majority has good scientific arguments, these arguments may be
> repeated. That is o.k. But a personal offense against people raising
> critical opinions is unacceptable.
>
> Best regards
>
> Andreas
>
> Am 18.10.2016 um 17:49 schrieb Jim Kress jimkress35{:}gmail.com =
<http://gmail.com> :
>> Sent to CCL by: "Jim Kress" [jimkress35^_^gmail.com =
<http://gmail.com> ] Lehtola, Molt et
>> al:
>>
>> Most rational people use the poll as a STARTING POINT and then
>> investigate
>>> from there.  If you actually read the poll in depth it does provide
>>> good
>> insight for further exploration, especially as it is divided into
>> various categories of interest.
>>
>> I stated that the poll is helpful, not the final answer.  It at least
>> provides a starting point for those who are bewildered by the
>> plethora of functionals.
>>
>> If you don't want to use it, fine.  Don't belittle the efforts of
>> others to bring some order out of the chaos of density functional
>> land.  Your attempt to belittle the good work of others does not make
>> you
> more "superior".
>> People who have to put others down are doing it for the purpose of
>> raising themselves up - which inevitably leads to their own =
diminution.
>>

>> If you have a better way of bringing order out of this chaos, then
>> provide it.  Otherwise your denigrating comments are unhelpful and
>> without
> merit.
>> Jim Kress>
>>
>>
>
> --
> --------------------------------------------------
>
> Prof. Dr. Andreas Klamt
> CEO / Gesch=C3=A4ftsf=C3=BChrer
> COSMOlogic GmbH & Co. KG
> Imbacher Weg 46
> D-51379 Leverkusen, Germany
>
> phone         +49-2171-731681 <tel:%2B49-2171-731681>=20
> fax           +49-2171-731689 <tel:%2B49-2171-731689>=20
> e-mail        klamt_._cosmologic.de <http://cosmologic.de>=20
> web           www.cosmologic.de <http://www.cosmologic.de>=20
>
> [University address:      Inst. of Physical and
> Theoretical Chemistry, University of Regensburg]
>
> HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
> Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht =
Koeln,
GF:
> Prof. Dr. Andreas
> Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net =
<http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net>=20
> /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt =
<http://www.ccl.net/spammers.txt> >
>
>


--
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch=C3=A4ftsf=C3=BChrer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone   +49-2171-731681 <tel:%2B49-2171-731681>=20
fax     +49-2171-731689 <tel:%2B49-2171-731689>=20
e-mail  klamt#cosmologic.de <http://cosmologic.de>=20
web     www.cosmologic.de <http://www.cosmologic.de>=20

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, =
GF:
Prof. Dr. Andreas =
Klamthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/ch=
emistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt =
<http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net/chemist=
ry/sub_unsub.shtmlhttp:/www.ccl.net/spammers.txt>=20



-=3D This is automatically added to each message by the mailing script =
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E-mail to subscribers: CHEMISTRY]^[ccl.net =
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<o:shapelayout v:ext=3D"edit">
<o:idmap v:ext=3D"edit" data=3D"1" />
</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'>Fine with =
me.<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'><o:p>&nbsp;</=
o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'>Jim =
Kress<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'><o:p>&nbsp;</=
o:p></span></p><p class=3DMsoNormal><b><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span><=
/b><span style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'> =
owner-chemistry+jimkress35=3D=3Dgmail.com-x-ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com-x-ccl.net] <b>On Behalf =
Of </b>Marcos Verissimo Alves =
marcos_verissimo.:.id.uff.br<br><b>Sent:</b> Wednesday, October 19, 2016 =
2:45 PM<br><b>To:</b> Kress, Jim  =
&lt;jimkress35-x-gmail.com&gt;<br><b>Subject:</b> CCL: CCL #DFT16poll =
results are out<o:p></o:p></span></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><p =
class=3DMsoNormal>Guys,<o:p></o:p></p><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>Would you please be kind and carry on with the flame =
war outside the list? These messages are just piling up in the mailboxes =
and generating notifications about something that is taking no one =
anywhere good.<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>Best regards,<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>Marcos<o:p></o:p></p></div></div><div><p =
class=3DMsoNormal><br =
clear=3Dall><o:p></o:p></p><div><div><div><div><div><div><div><div><div><=
div><p class=3DMsoNormal>---<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><p class=3DMsoNormal>Prof. =
Dr. Marcos Verissimo Alves<o:p></o:p></p><div><p class=3DMsoNormal>Prof. =
Adjunto II, Curso de F=C3=ADsica =
Computacional<o:p></o:p></p></div><div><p class=3DMsoNormal>Coordenador =
do Polo 15 do Mestrado Nacional Profissional em Ensino de F=C3=ADsica - =
SBF/Capes<o:p></o:p></p></div><div><p class=3DMsoNormal>Instituto de =
Ci=C3=AAncias Exatas<o:p></o:p></p></div><div><p =
class=3DMsoNormal>Universidade Federal =
Fluminense<o:p></o:p></p></div><div><p class=3DMsoNormal>Volta Redonda - =
RJ, =
Brasil<o:p></o:p></p></div></div></div></div></div></div></div></div></di=
v></div><p class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><p =
class=3DMsoNormal>2016-10-19 11:41 GMT-03:00 Jim Kress jimkress35 _ <a =
href=3D"http://gmail.com">gmail.com</a> &lt;<a =
href=3D"mailto:owner-chemistry]%5e[ccl.net" =
target=3D"_blank">owner-chemistry]^[ccl.net</a>&gt;:<o:p></o:p></p><block=
quote style=3D'border:none;border-left:solid #CCCCCC 1.0pt;padding:0in =
0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in'><p =
class=3DMsoNormal><br>Sent to CCL by: &quot;Jim Kress&quot; =
[jimkress35^<a href=3D"http://gmail.com" =
target=3D"_blank">gmail.com</a>]<br>Andreas,<br><br>Belittle<br><br>verb<=
br><br>make (someone or something) seem unimportant:<br><br>synonyms: =
disparage, denigrate, run down, deprecate, depreciate<br><br>That's what =
the people to whom I responded did.&nbsp; I was describing =
their<br>actions.&nbsp; I did not infer intent.<br><br>We will have to =
choose to disagree on my &quot;intent&quot;, since it seems =
that<br>&quot;intent inference&quot; is running rampant on the =
list.<br><br>As I have stated previously, if people want to criticize =
then they should be<br>prepared to provide practical, actionable =
alternatives. I have yet to see<br>any.<br><br>Jim<br><br>-----Original =
Message-----<br>&gt; From: owner-chemistry+jimkress35=3D=3Dgmail.com:c<a =
href=3D"http://cl.net" target=3D"_blank">cl.net</a><br>[mailto:<a =
href=3D"mailto:owner-chemistry%2Bjimkress35">owner-chemistry+jimkress35</=
a>=3D=3Dgmail.com:c<a href=3D"http://cl.net" =
target=3D"_blank">cl.net</a>] On Behalf Of Andreas<br>Klamt <a =
href=3D"http://klamt_-_cosmologic.de" =
target=3D"_blank">klamt_-_cosmologic.de</a><br>Sent: Wednesday, October =
19, 2016 2:46 AM<br>To: Kress, Jim&nbsp; &lt;jimkress35:<a =
href=3D"http://gmail.com" =
target=3D"_blank">gmail.com</a>&gt;<br>Subject: CCL: CCL #DFT16poll =
results are out<br><br><br>Sent to CCL by: Andreas Klamt [klamt.:.<a =
href=3D"http://cosmologic.de" target=3D"_blank">cosmologic.de</a>] =
Jim,<br><br>your sentences<br>&quot;Don't belittle the efforts of others =
to bring some order out of the chaos<br>of density functional =
land.&nbsp; Your attempt to belittle the good work of<br>others does not =
make you more &quot;superior&quot;.<br>People who have to put others =
down are doing it for the purpose of raising<br>themselves up - which =
inevitably leads to their own diminution.&quot;<br><br>pretty much sound =
like bashing, at least in my ears. The critical comments<br>on the DFT =
poll had no tast of &quot;belittling&quot;, they just were expressions =
of a<br>different opinion.<br><br>Best regards<br><br>Andreas<br><br>Am =
19.10.2016 um 06:43 schrieb Jim Kress jimkress35 _ <a =
href=3D"http://gmail.com" target=3D"_blank">gmail.com</a>:<br>&gt; Sent =
to CCL by: &quot;Jim Kress&quot; [jimkress35%%<a =
href=3D"http://gmail.com" target=3D"_blank">gmail.com</a>] =
Andreas,<br>&gt;<br>&gt; Please provide an example where I &quot;bashed =
someone&quot;.&nbsp; The extent of my<br>&gt; comments was to respond to =
people bashing the DFT poll, pointing out<br>&gt; to them that their =
denigration of the poll was inappropriate<br>&gt; particularly if they =
can't provide a superior, and rational, methodology.<br>&gt;<br>&gt; Any =
assertion that I was trying to keep people from raising critical<br>&gt; =
arguments is false.&nbsp; My point of view is that if you are going =
to<br>&gt; criticize someone else's work, you should be prepared to =
offer a<br>&gt; superior and practical alternative.&nbsp; I see nothing =
wrong with the<br>&gt; expectation that criticism requires provision of =
a better alternative.<br>&gt;<br>&gt; Jim<br>&gt;<br>&gt; -----Original =
Message-----<br>&gt;&gt; From: =
owner-chemistry+jimkress35=3D=3Dgmail.com-#-<a href=3D"http://ccl.net" =
target=3D"_blank">ccl.net</a><br>&gt; [mailto:<a =
href=3D"mailto:owner-chemistry%2Bjimkress35">owner-chemistry+jimkress35</=
a>=3D=3Dgmail.com-#-<a href=3D"http://ccl.net" =
target=3D"_blank">ccl.net</a>] On Behalf Of<br>&gt; Andreas Klamt =
klamt]![<a href=3D"http://cosmologic.de" =
target=3D"_blank">cosmologic.de</a><br>&gt; Sent: Tuesday, October 18, =
2016 4:43 PM<br>&gt; To: Kress, Jim&nbsp; &lt;jimkress35-#-<a =
href=3D"http://gmail.com" target=3D"_blank">gmail.com</a>&gt;<br>&gt; =
Subject: CCL: CCL #DFT16poll results are =
out<br>&gt;<br>&gt;<o:p></o:p></p><div><div><p class=3DMsoNormal>&gt; =
Sent to CCL by: Andreas Klamt [klamt-.-<a href=3D"http://cosmologic.de" =
target=3D"_blank">cosmologic.de</a>] to Jim Kress:<br>&gt;<br>&gt; =
Jim,<br>&gt;<br>&gt; you may be right in your defense for the poll =
(although I do not like<br>&gt; if science becomes a question of =
majority votes).<br>&gt; But the way your are bashing the people who =
wrote critical comments on<br>&gt; the poll is not acceptable. CCl is a =
discussion forum, and critical<br>&gt; voices must be allowed, yes they =
should be welcome!!!<br>&gt;<br>&gt; We need more people in science who =
have the courage to raise critical<br>&gt; arguments!!!<br>&gt; If the =
majority has good scientific arguments, these arguments may be<br>&gt; =
repeated. That is o.k. But a personal offense against people =
raising<br>&gt; critical opinions is unacceptable.<br>&gt;<br>&gt; Best =
regards<br>&gt;<br>&gt; Andreas<br>&gt;<br>&gt; Am 18.10.2016 um 17:49 =
schrieb Jim Kress jimkress35{:}<a href=3D"http://gmail.com" =
target=3D"_blank">gmail.com</a>:<br>&gt;&gt; Sent to CCL by: &quot;Jim =
Kress&quot; [jimkress35^_^<a href=3D"http://gmail.com" =
target=3D"_blank">gmail.com</a>] Lehtola, Molt et<br>&gt;&gt; =
al:<br>&gt;&gt;<br>&gt;&gt; Most rational people use the poll as a =
STARTING POINT and then<br>&gt;&gt; investigate<br>&gt;&gt;&gt; from =
there.&nbsp; If you actually read the poll in depth it does =
provide<br>&gt;&gt;&gt; good<br>&gt;&gt; insight for further =
exploration, especially as it is divided into<br>&gt;&gt; various =
categories of interest.<br>&gt;&gt;<br>&gt;&gt; I stated that the poll =
is helpful, not the final answer.&nbsp; It at least<br>&gt;&gt; provides =
a starting point for those who are bewildered by the<br>&gt;&gt; =
plethora of functionals.<br>&gt;&gt;<br>&gt;&gt; If you don't want to =
use it, fine.&nbsp; Don't belittle the efforts of<br>&gt;&gt; others to =
bring some order out of the chaos of density functional<br>&gt;&gt; =
land.&nbsp; Your attempt to belittle the good work of others does not =
make<br>&gt;&gt; you<br>&gt; more &quot;superior&quot;.<br>&gt;&gt; =
People who have to put others down are doing it for the purpose =
of<br>&gt;&gt; raising themselves up - which inevitably leads to their =
own diminution.<br>&gt;&gt;<o:p></o:p></p></div></div><p =
class=3DMsoNormal>&gt;&gt; If you have a better way of bringing order =
out of this chaos, then<br>&gt;&gt; provide it.&nbsp; Otherwise your =
denigrating comments are unhelpful and<br>&gt;&gt; without<br>&gt; =
merit.<br>&gt;&gt; Jim Kress&gt;<br>&gt;&gt;<br>&gt;&gt;<br>&gt;<br>&gt; =
--<br>&gt; =
--------------------------------------------------<br>&gt;<br>&gt; Prof. =
Dr. Andreas Klamt<br>&gt; CEO / Gesch=C3=A4ftsf=C3=BChrer<br>&gt; =
COSMOlogic GmbH &amp; Co. KG<br>&gt; Imbacher Weg 46<br>&gt; D-51379 =
Leverkusen, Germany<br>&gt;<br>&gt; phone&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;<a href=3D"tel:%2B49-2171-731681">+49-2171-731681</a><br>&gt; =
fax&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;<a =
href=3D"tel:%2B49-2171-731689">+49-2171-731689</a><br>&gt; e-mail&nbsp; =
&nbsp; &nbsp; &nbsp; klamt_._<a href=3D"http://cosmologic.de" =
target=3D"_blank">cosmologic.de</a><br>&gt; web&nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;<a href=3D"http://www.cosmologic.de" =
target=3D"_blank">www.cosmologic.de</a><br>&gt;<br>&gt; [University =
address:&nbsp; &nbsp; &nbsp; Inst. of Physical and<br>&gt; Theoretical =
Chemistry, University of Regensburg]<br>&gt;<br>&gt; HRA 20653 =
Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt<br>&gt; Komplementaer: =
COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln,<br>GF:<br>&gt; =
Prof. Dr. Andreas<br>&gt; Klamthttp://<a =
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net"=
 =
target=3D"_blank">www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.=
net</a><br>&gt; /chemistry/sub_unsub.shtmlhttp://<a =
href=3D"http://www.ccl.net/spammers.txt" =
target=3D"_blank">www.ccl.net/spammers.txt</a>&gt;<br>&gt;<br>&gt;<br><br=
><br>--<br>--------------------------------------------------<br><br>Prof=
. Dr. Andreas Klamt<br>CEO / Gesch=C3=A4ftsf=C3=BChrer<br>COSMOlogic =
GmbH &amp; Co. KG<br>Imbacher Weg 46<br>D-51379 Leverkusen, =
Germany<br><br>phone&nbsp; &nbsp;<a =
href=3D"tel:%2B49-2171-731681">+49-2171-731681</a><br>fax&nbsp; &nbsp; =
&nbsp;<a =
href=3D"tel:%2B49-2171-731689">+49-2171-731689</a><br>e-mail&nbsp; =
klamt#<a href=3D"http://cosmologic.de" =
target=3D"_blank">cosmologic.de</a><br>web&nbsp; &nbsp; &nbsp;<a =
href=3D"http://www.cosmologic.de" =
target=3D"_blank">www.cosmologic.de</a><br><br>[University =
address:&nbsp; &nbsp; &nbsp; Inst. of Physical and<br>Theoretical =
Chemistry, University of Regensburg]<br><br>HRA 20653 Amtsgericht Koeln, =
GF: Prof. Dr. Andreas Klamt<br>Komplementaer: COSMOlogic Verwaltungs =
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------=_NextPart_000_04BA_01D22A38.C28F1DA0--


From owner-chemistry@ccl.net Wed Oct 19 19:25:01 2016
From: "Salter-Duke, Brian James - brian.james.duke!=!gmail.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52437-161019162950-16750-C6IvvXMLJzjzM41Oenl3SA-*-server.ccl.net>
X-Original-From: "Salter-Duke, Brian James -" <brian.james.duke###gmail.com>
Content-Disposition: inline
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Date: Thu, 20 Oct 2016 07:29:36 +1100
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Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke[*]gmail.com]
I have been reading this discussion over the last few days with interest,
having used DFT in an number of published calculations, but not recently. I
think this post by Mark Iron hits the nail on the head. A functional can work
for one application but not for another and we know this from the very
extensive tests over diiferent test sets. I particularly know the work of Lars
Goerigk and Stephen Grimme as Lars organises research seminars at my
neigbouring university in Melbourne. We should not take short cuts. We should
study these papers to find the functionals that perform best for the test set
that closest matches the problem at hand, and then use several and compare the
results.

We should also recognise that the poll is a bit of light hearted fun. It is not
really intended to be a guide on what functional to use. Nevertheless it may be
dangerous if it encourages chemists to keep using B3LYP.

Brian Duke

On Wed, Oct 19, 2016 at 08:12:01AM +0000, Mark Iron Mark.A.Iron{:}weizmann.ac.il wrote:
> 
> Sent to CCL by: Mark Iron [Mark.A.Iron_._weizmann.ac.il]
> Dear all,
> 
> I have read with interest the whole discussion of the DFT16 poll. Many points have been raised, but I would like to make one important observation about DFT: despite all the work by many respected research groups to develop a universal DFT exchange-correlation functional, there currently isn�t a functional that is suitable for all applications (not to even get into issues of �best�). A functionals that is suitable for one application may not be suitable for others. For example, functionals that perform well for weak interactions (e.g., dispersion-corrected hybrids and double-hybrid functionals) failed miserably in my study of first-row transition metal-bipyridine complexes. (Milko, P.; Iron, M. A., J. Chem. Theory Comput. 2014, 10, 220-235.) Functionals that do well for valence excitations in TDDFT (tauHCTHhybrid and TPSSh) are not reliable for Rydberg excitations (MN15, LC-BOP, LC-BLYP, mPW1K) ([4] and Isegawa, M.; Peverati, R.; Truhlar, D. G., J. Chem. Phys. 2012, 13!
>  7, 244104.) Therefore, one needs to choose one�s functionals with care considering the application for which it is being used.
> 
> The research groups of Profs. Truhlar, Grimme and Head-Gordon (amongst others I am sure and I apologize in advance for any omissions) have developed extensive datasets (with some overlap) that may be (and have been) used to evaluate the wide variety of functionals available. By considering the published evaluations (references to follow), one can consider the subsets most relevant to one�s application and from there choose which functionals may be appropriate to use for a given application. While this is not a guarantee that the selected functional is actually appropriate � one should always check that one�s results are reasonable � this should provide a reasonable starting guideline.
> 
> Selected References:
> 
> > From the Truhlar Group:
> Database2015 + evaluations:
> 1.	Yu, H. S.; Zhang, W.; Verma, P.; He, X.; Truhlar, D. G., Phys. Chem. Chem. Phys. 2015, 17, 12146-12160. (http://dx.doi.org/10.1039/C5CP01425E)
> Reviews on Performance:
> 2.	Peverati, R.; Truhlar, D. G., Phil. Trans. R. Soc. A 2014, 372, 20120476. (http://dx.doi.org/10.1098/rsta.2012.0476)
> 3.	Yu, H. S.; Li, S. L.; Truhlar, D. G., J. Chem. Phys. 2016, 145, 130901. (http://dx.doi.org/10.1063/1.4963168)
> 4.	Yu, H. S.; He, X.; Li, S. L.; Truhlar, D. G., Chem. Sci. 2016, 7, 5032-5051. (http://dx.doi.org/10.1039/C6SC00705H) � as part of their MN15 paper
> 
> > From the Grimme Group:
> GMTKN30 database+evaluations: 
> 5.	Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2011, 7, 291-309. (http://dx.doi.org/10.1021/ct100466k)
> 6.	Goerigk, L.; Grimme, S., J. Chem. Theory Comput. 2010, 6, 107-126. (http://dx.doi.org/10.1021/ct900489g)
> 
> > From the Head-Gordon Group:
> evaluation database + some evaluation (as part of their wB97M-V paper):
> 7.	Mardirossian, N.; Head-Gordon, M., J. Chem. Phys. 2016, 144, 214110. (http://dx.doi.org/10.1063/1.4952647)
> 
> I hope this helps people navigate these tumultuous waters.
> 
> Respectively,
> 
> Mark.
> 
> P.S. My apologies in advance if I have inadvertently offended anyone.
> -----------------------------------------------------
> Dr. Mark Iron,
> Computational Chemistry Unit,
> Department of Chemical Research Support,
> Kimmelman 252,
> Weizmann Institute of Science,
> Rehovot, Israel 76100.
> 
> Tel: +972 8 934 6218
> Fax: +972 8 934 3029
> 
> e-mail: mark.a.iron.:.weizmann.ac.il
> web: http://www.weizmann.ac.il/~coiron/
> web: https://www.facebook.com/ChemicalResearchSupport (Department)
> 
> No trees were killed in the sending of this message.
> However, a large number of electrons were terribly inconvenienced.
> 
> 
> 
> > On Oct. 17, 2016, at 3:08 PM, Marcel Swart marcel.swart|,|icrea.cat <owner-chemistry.:.ccl.net> wrote:
> > 
> > 
> > Sent to CCL by: "Marcel  Swart" [marcel.swart . icrea.cat]
> > Dear all,
> > 
> > the results for the 2016 edition of the #DFTpoll have been published:
> > http://www.marcelswart.eu/dft-poll/index.html
> > 
> > Marcel Swart
> > Matthias Bickelhaupt
> > Miquel Duran
> > 
> > _____________________________________
> > Prof Dr Marcel Swart, FRSC
> > 
> > ICREA Research Professor at
> > Institut de Qumica Computacional i Catlisi (IQCC)
> > Univ. Girona (Spain)
> > 
> > COST Action CM1305 (ECOSTBio) chair
> > Girona Seminar 2016 organizer
> > IQCC director
> > RSC Advances associate editor
> > Young Academy of Europe member
> > 
> > Web
> > http://www.marcelswart.eu
> > vCard
> > addressbook://www.marcelswart.eu/MSwart.vcf> 
> >

-- 
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke:_:monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australia


From owner-chemistry@ccl.net Wed Oct 19 20:01:01 2016
From: "Andrew Orry andy(~)molsoft.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: Free Cheminformatics Webinar
Message-Id: <-52438-161019190930-32493-d13bc3mUg8HuskBwXZnnXQ!A!server.ccl.net>
X-Original-From: "Andrew  Orry" <andy[-]molsoft.com>
Date: Wed, 19 Oct 2016 19:09:18 -0400


Sent to CCL by: "Andrew  Orry" [andy ~~ molsoft.com]
Dear All,

Please join us for a free cheminformatics webinar on Thursday 20th 
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--
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