From owner-chemistry@ccl.net Wed May 7 02:37:00 2014 From: "Scott Brozell srb]![osc.edu" To: CCL Subject: CCL: Spin-orbit ab initio quantum chemistry package Message-Id: <-50043-140507023434-7570-KTXAtkF0z8L3tkHfOzIdJQ=-=server.ccl.net> X-Original-From: Scott Brozell Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 7 May 2014 02:34:29 -0400 Mime-Version: 1.0 Sent to CCL by: Scott Brozell [srb : osc.edu] Hi, COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure multi-reference (MR) calculations: MCSCF, MRCI, etc. SO (two-component) pseudopotentials of Dolg, Stoll, and coworkers have been used as well as those of Christiansen, Ermler, and coworkers. http://www.univie.ac.at/columbus/ scott On Tue, May 06, 2014 at 01:10:13PM -0700, Wirawan Purwanto wirawan0]_[yahoo.com wrote: > > Sent to CCL by: Wirawan Purwanto [wirawan0-.-yahoo.com] > > I have a general question. Which ab initio quantum chemistry packages support spin-orbit (SO) interaction from the ground up (i.e. not done as a post-processing after the calculation)? I am interested in packages that does HF, MP2, CCSD(T), and/or CASSCF, etc.  Not so much along the DFT line. Also, which package supports SO (two-component) pseudopotentials like that published in Chem. Phys. 311, 227-244 (2005) by Figgen et al? > From owner-chemistry@ccl.net Wed May 7 09:04:00 2014 From: "Ramasree Dulapalli ramasreed^^^gmail.com" To: CCL Subject: CCL: ChemPhysChem: warning Message-Id: <-50044-140507014815-5645-MKOnjLcvikrgO1t75/TkYQ[*]server.ccl.net> X-Original-From: Ramasree Dulapalli Content-Type: multipart/alternative; boundary=001a113497e6b8181204f8c8e85b Date: Tue, 6 May 2014 22:48:08 -0700 MIME-Version: 1.0 Sent to CCL by: Ramasree Dulapalli [ramasreed~~gmail.com] --001a113497e6b8181204f8c8e85b Content-Type: text/plain; charset=UTF-8 Dear Demetra! I understand the concern of yours. However, because the article was not in the process of review, one cannot question their credentials! What do i say, for *the same response given to me after 9 months, ofcourse by some orther journal. * Your article will be certainly published! Best wishes! Dr.Ramasree On Sat, May 3, 2014 at 12:13 AM, Demetra Dimetrodon dpfiz- -hotmail.com < owner-chemistry . ccl.net> wrote: > > Sent to CCL by: "Demetra Dimetrodon" [dpfiz!=!hotmail.com] > Beware of submitting articles to the journal: ChemPhysChem. It seems at > first > sight like a legitimate journal but what happened to me recently is > completely > unprofessional. > > The editor, Greta Heydenrych, who appears to have no other occupation, > unlike at other high-profile journals, held on to my article for TWO MONTHS > only to send it back with a message saying that nobody was willing to > review it! > All that time I thought that it was under review and I was about to inquire > about why the process is taking so long when I received her vile and > condescending message. > > The behaviour of the editor of ChemPhysChem is totally out of line. Her > communication with me was extremely rude and condescending. > > The position of editor should in my opinion be occupied by an established, > active researcher (usually a faculty member for a journal of this profile > level) > since usually these people have some basic level of scientific integrity. > They > certainly would not cause a huge delay in the dissemination of your > research. > > I did not even receive any reply after I sent a complaint to members of the > Editorial Board of ChemPhysChem either, which implies that this journal > condones this unprofessional behaviour. Not that it matters, but the next > journal I submitted it to, of a similar calibre, accepted my work > virtually without > any further demands. > > Just be warned that sending your manuscript to ChemPhysChem could result > in a huge delay in dissemination of your scientific results - in my case > two > months. Then again, the editor of ChemPhysChem does not appear to be > active in research at all, something which is completely unheard of for a > high- > profile journal. > > ---------- > Demetra Dimetrodon> > > -- D. Ramasree "Persons who giveup are close to success, do not giveup" Achieve till success" I know only one reason for success, many reasons for failure....*The view of positive * * mind * --001a113497e6b8181204f8c8e85b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Demetra!

I understand the concern = of yours. However, because the article was not in the process of review, on= e cannot question their credentials!=C2=A0

What do= i say, for the same response given to me after 9 months, ofcourse by so= me orther journal.=C2=A0

Your article will be certainly published!
<= div>
Best wishes!
Dr.Ramasree

<= div>







On Sat, May 3, 2014 at 12:13 AM, Demetra Dimetrodon dpfiz- -hotmail.com <owner-chemistry . ccl.net= > wrote:

Sent to CCL by: "Demetra =C2=A0Dimetrodon" [dpfiz!=3D!hotmail.com]
Beware of submitting articles to the journal: ChemPhysChem. It seems at fir= st
sight like a legitimate journal but what happened to me recently is complet= ely
unprofessional.

The editor, Greta Heydenrych, who appears to have no other occupation,
unlike at other high-profile journals, held on to my article for TWO MONTHS=
only to send it back with a message saying that nobody was willing to revie= w it!
All that time I thought that it was under review and I was about to inquire=
about why the process is taking so long when I received her vile and
condescending message.

The behaviour of the editor of ChemPhysChem is totally out of line. Her
communication with me was extremely rude and condescending.

The position of editor should in my opinion be occupied by an established,<= br> active researcher (usually a faculty member for a journal of this profile l= evel)
since usually these people have some basic level of scientific integrity. T= hey
certainly would not cause a huge delay in the dissemination of your researc= h.

I did not even receive any reply after I sent a complaint to members of the=
Editorial Board of ChemPhysChem either, which implies that this journal
condones this unprofessional behaviour. Not that it matters, but the next journal I submitted it to, of a similar calibre, accepted my work virtually= without
any further demands.

Just be warned that sending your manuscript to ChemPhysChem could result in a huge delay in dissemination of your scientific results - in my case tw= o
months. Then again, the editor of ChemPhysChem does not appear to be
active in research at all, something which is completely unheard of for a h= igh-
profile journal.

----------
Demetra Dimetrodon



-=3D This is automatically added to each message by the mailing script =3D-=
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--

D. Ramasree

"Persons who giveup=C2= =A0are close to success, do not giveup" Achieve till success"=
=C2=A0 I know only one reason for success, many reasons for failure...= .The view of positive =C2=A0=C2=A0
=C2=A0 min= d =C2=A0 =C2=A0

--001a113497e6b8181204f8c8e85b-- From owner-chemistry@ccl.net Wed May 7 11:40:01 2014 From: "Sergio Manzetti sergio.manzetti[*]outlook.com" To: CCL Subject: CCL: LDA vs Meta Hybrid Message-Id: <-50045-140507113800-13257-pblejPwIrk4pz3W+C4FFPg|,|server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary="_213e506a-b048-4bb9-99c7-ed6ced9ea0c4_" Date: Wed, 7 May 2014 17:37:48 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti++outlook.com] --_213e506a-b048-4bb9-99c7-ed6ced9ea0c4_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all=2C if one wishes to investigate an unknown reaction mechanism of a= large system (+50 atoms) which points towards substitution=2C which of th= e following methods is most appropriate? =20 LDA GGA Meta hybrid (M06 etc) Hybrid =20 Thanks =20 Sergio = --_213e506a-b048-4bb9-99c7-ed6ced9ea0c4_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all=2C if one wishes to inv= estigate an unknown reaction mechanism of a large system (+50 atoms) which = points towards substitution=2C  =3Bwhich of the following methods is mo= st appropriate?
 =3B
LDA
GGA
Meta hybrid (M06 etc)
Hybri= d
 =3B
Thanks
 =3B
Sergio
= --_213e506a-b048-4bb9-99c7-ed6ced9ea0c4_-- From owner-chemistry@ccl.net Wed May 7 13:08:00 2014 From: "Nico G nicogreen6 ~~ gmail.com" To: CCL Subject: CCL: LDA vs Meta Hybrid Message-Id: <-50046-140507125843-13614-jaRMt2Lxnfm0DFxJjsoppQ- -server.ccl.net> X-Original-From: Nico G Content-Type: multipart/alternative; boundary="------------030706040608070406060400" Date: Wed, 07 May 2014 13:58:33 -0300 MIME-Version: 1.0 Sent to CCL by: Nico G [nicogreen6,+,gmail.com] This is a multi-part message in MIME format. --------------030706040608070406060400 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Sergio, I think that with the information your providing is hard to tell, because the nature of the molecules are unknown. The most appropiate considering the mechanism is unknown, you should start comparing the proposed mechanism with all the reactions known in literature and that have already been studied and use their method for a start For every reaction, there is a different method that perform just as needed, reducing the computational cost at their minimum Best Regards, Nico On 07/05/2014 12:37, Sergio Manzetti sergio.manzetti[*]outlook.com wrote: > Dear all, if one wishes to investigate an unknown reaction mechanism > of a large system (+50 atoms) which points towards substitution, > which of the following methods is most appropriate? > > LDA > GGA > Meta hybrid (M06 etc) > Hybrid > > Thanks > > Sergio --------------030706040608070406060400 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Sergio,

I think that with the information your providing is hard to tell, because the nature of the molecules are unknown.
The most appropiate considering the mechanism is unknown, you should start comparing the proposed mechanism with all the reactions known in literature and that have already been studied and use their method for a start
For every reaction, there is a different method that perform just as needed, reducing the computational cost at their minimum

Best Regards,

Nico

On 07/05/2014 12:37, Sergio Manzetti sergio.manzetti[*]outlook.com wrote:
Dear all, if one wishes to investigate an unknown reaction mechanism of a large system (+50 atoms) which points towards substitution,  which of the following methods is most appropriate?
 
LDA
GGA
Meta hybrid (M06 etc)
Hybrid
 
Thanks
 
Sergio

--------------030706040608070406060400-- From owner-chemistry@ccl.net Wed May 7 13:43:00 2014 From: "Robert Molt r.molt.chemical.physics{}gmail.com" To: CCL Subject: CCL: LDA vs Meta Hybrid Message-Id: <-50047-140507130423-14171-Ms/PdcpmMXkvKWOQtTzA7g(!)server.ccl.net> X-Original-From: Robert Molt Content-Type: multipart/alternative; boundary="------------090605060807050301050903" Date: Wed, 07 May 2014 13:04:14 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics[a]gmail.com] This is a multi-part message in MIME format. --------------090605060807050301050903 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit If you can afford it, better-designed meta hybrids are more accurate (extremely GENERAL statement, exceptions exist). They're also costlier. Dr. Robert Molt Jr., Ph.D. r.molt.chemical.physics%x%gmail.com Nigel Richards Research Group Department of Chemistry & Chemical Biology Indiana University-Purdue University Indianapolis LD 326 402 N. Blackford St. Indianapolis, IN 46202 On 5/7/14 11:37 AM, Sergio Manzetti sergio.manzetti[*]outlook.com wrote: > Dear all, if one wishes to investigate an unknown reaction mechanism > of a large system (+50 atoms) which points towards substitution, > which of the following methods is most appropriate? > > LDA > GGA > Meta hybrid (M06 etc) > Hybrid > > Thanks > > Sergio --------------090605060807050301050903 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
If you can afford it, better-designed meta hybrids are more accurate (extremely GENERAL statement, exceptions exist).  They're also costlier.
Dr. Robert Molt Jr., Ph.D.
r.molt.chemical.physics%x%gmail.com
Nigel Richards Research Group
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202
On 5/7/14 11:37 AM, Sergio Manzetti sergio.manzetti[*]outlook.com wrote:
Dear all, if one wishes to investigate an unknown reaction mechanism of a large system (+50 atoms) which points towards substitution,  which of the following methods is most appropriate?
 
LDA
GGA
Meta hybrid (M06 etc)
Hybrid
 
Thanks
 
Sergio

--------------090605060807050301050903-- From owner-chemistry@ccl.net Wed May 7 17:38:00 2014 From: "Mikael Johansson mikael.johansson a iki.fi" To: CCL Subject: CCL: Why is the xc kernel in TD-DFT called a kernel? Message-Id: <-50048-140507173538-25101-G2JX8K8FaARCqplpaRFCnw^-^server.ccl.net> X-Original-From: Mikael Johansson Content-Type: text/plain; format=flowed; charset=US-ASCII Date: Thu, 8 May 2014 00:35:29 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson/a\iki.fi] Hello All, Couldn't contain myself anymore, so here it goes: Why is the kernel, that is, the derivative of the exchange-correlation potential wrt the density, f_{xc} = \delta v_{xc} / \delta\rho called the kernel? Where/when was this term coined? Cheers, Mikael From owner-chemistry@ccl.net Wed May 7 18:27:00 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor*|*fluor.quimica.uniovi.es" To: CCL Subject: CCL: Why is the xc kernel in TD-DFT called a kernel? Message-Id: <-50049-140507182315-23329-C85t6km/arj/+S/oavk9/g]|[server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Thu, 08 May 2014 00:20:54 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor(a)fluor.quimica.uniovi.es] On Thu, May 08, 2014 at 12:35:29AM +0300, Mikael Johansson mikael.johansson a iki.fi wrote: > > Sent to CCL by: Mikael Johansson [mikael.johansson/a\iki.fi] > > Couldn't contain myself anymore, so here it goes: Why is the kernel, that > is, the derivative of the exchange-correlation potential wrt the density, > > f_{xc} = \delta v_{xc} / \delta\rho > > called the kernel? Where/when was this term coined? Mikael, The Kernel of an integral is not an strange term: Regards, Dr. Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor(~)fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) Instititional email: (don't use it, please)