From owner-chemistry@ccl.net Mon Oct 17 08:09:00 2016
From: "Marcel Swart marcel.swart|,|icrea.cat" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52396-161017080840-4097-OlYKeam/l9fGKBJeRV53Gw-*-server.ccl.net>
X-Original-From: "Marcel  Swart" <marcel.swart=icrea.cat>
Date: Mon, 17 Oct 2016 08:08:38 -0400


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 Mon Oct 17 10:42:00 2016
From: "Jim Kress jimkress35+/-gmail.com" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52397-161017103421-4548-Rvk/GIof0+lKu4W83LdwyA%x%server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35{:}gmail.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
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	charset="us-ascii"
Date: Mon, 17 Oct 2016 10:34:12 -0400
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Sent to CCL by: "Jim Kress" [jimkress35%x%gmail.com]
Marcel, Matthias, and Miquel;

Great work as usual.  Thanks for doing this.  It is immensely helpful.

Jim

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com ~ ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com ~ ccl.net] On Behalf Of Marcel
Swart marcel.swart|,|icrea.cat
Sent: Monday, October 17, 2016 8:09 AM
To: Kress, Jim  <jimkress35 ~ gmail.com>
Subject: CCL: CCL #DFT16poll results are out


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 Mon Oct 17 11:22:00 2016
From: "Jens Spanget-Larsen spanget(0)ruc.dk" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: Hydrogen bond order?
Message-Id: <-52398-161017103307-4451-/rJwuiT2qHQsfhrt6tZFCQ[a]server.ccl.net>
X-Original-From: Jens Spanget-Larsen <spanget|-|ruc.dk>
Content-Language: da-DK
Content-Type: multipart/alternative;
	boundary="_000_A94E15A372E6194CA8719D62642F67448BA82E04MBX2adrucdk_"
Date: Mon, 17 Oct 2016 14:32:58 +0000
MIME-Version: 1.0


Sent to CCL by: Jens Spanget-Larsen [spanget^^^ruc.dk]
--_000_A94E15A372E6194CA8719D62642F67448BA82E04MBX2adrucdk_
Content-Type: text/plain; charset="iso-8859-1"
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Dear CCl:

Do you know of any systematic studies of the application of Wiberg Bond Ord=
ers in the description of intramolecular hydrogen bonds?

Yours, Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN        Office:       +45 4674 2710
  Dept. of Science           Fax:          +45 4674 3011
  Roskilde University        Mobile:       +45 2320 6246
  P.O.Box 260                E-Mail:      spanget,+,ruc.dk<mailto:spanget,+,ruc=
.dk>
  DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
  ------------------------------------------------------



--_000_A94E15A372E6194CA8719D62642F67448BA82E04MBX2adrucdk_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html dir=3D"ltr">
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Diso-8859-=
1">
<meta name=3D"GENERATOR" content=3D"MSHTML 11.00.9600.18450">
<style id=3D"owaParaStyle">P {
	MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</style>
</head>
<body fPStyle=3D"1" ocsi=3D"0">
<font size=3D"2" face=3D"Courier New">Dear CCl:<br>
<br>
Do you know of any systematic studies of the application of Wiberg Bond Ord=
ers in the description of intramolecular hydrogen bonds?<br>
<br>
Yours, Jens &gt;--&lt;<br>
<br>
&nbsp; ------------------------------------------------------<br>
&nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Office=
:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 2710<br>
&nbsp; Dept. of Science&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; Fax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45=
 4674 3011<br>
&nbsp; Roskilde University&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Mobile=
:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 2320 6246<br>
&nbsp; P.O.Box 260&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; E-Mail:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a =
href=3D"mailto:spanget,+,ruc.dk">spanget,+,ruc.dk</a><br>
&nbsp; DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br>
&nbsp; ------------------------------------------------------<br>
<br>
<br>
</font>
</body>
</html>

--_000_A94E15A372E6194CA8719D62642F67448BA82E04MBX2adrucdk_--


From owner-chemistry@ccl.net Mon Oct 17 13:46:00 2016
From: "Safiya Ess Amer amersaf85%%yahoo.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO molecular orbitals
Message-Id: <-52399-161016150124-25442-o5moCMx3dJUWM+94kI7o/g|-|server.ccl.net>
X-Original-From: "Safiya Ess Amer" <amersaf85]|[yahoo.com>
Date: Sun, 16 Oct 2016 15:01:23 -0400


Sent to CCL by: "Safiya Ess Amer" [amersaf85 ~ yahoo.com]
Hello for all CCL subscribers
I'm studying a system of hydrogen molecule adsorbed on an ionic surface. I
used Gaussian 03W programme with two methods HF and DFT-b3lyp to obtain
molecular orbitals by using GaussView programme. this rout section is used for
that:

%Chk=Th90 b3lyp
#T b3lyp nosymm  gen pseudo=read pop=full

 Now I'm looking forward to explain the difference between what I got by using
HF and DFT. in other words, I got a certain shape of molecular orbitals using
HF and other different shape using DFT, how can I explain this difference!

Thanks in advance


Safiya Amer
Graduate student
Misrata University
amersaf85 .. yahoo.com


From owner-chemistry@ccl.net Mon Oct 17 15:55:00 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: <-52400-161017142838-9330-ukTunfjnm+qrDsvLwUZNXA:server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola|alumni.helsinki.fi>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1252; format=flowed
Date: Mon, 17 Oct 2016 11:28:14 -0700
MIME-Version: 1.0


Sent to CCL by: Susi Lehtola [susi.lehtola~!~alumni.helsinki.fi]
On 10/17/2016 07:34 AM, Jim Kress jimkress35+/-gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35%x%gmail.com]
> Marcel, Matthias, and Miquel;
>
> Great work as usual.  Thanks for doing this.  It is immensely helpful.

I would tend to disagree. What the poll tells you is a very limited 
picture. Democracy has no say on what is the truth... Especially when 
you can't vote for what you'd like to, but are presented with a choice 
between what are essentially bad and worse functionals.

The poll is on the popularity - *not* the accuracy - of OLD functionals, 
which is furthermore limited in its participants. For instance, the 
first division participants were

LDA		1965
BP86		1988
PW91		1991
B3PW91		1993
B3LYP		1994
PBE		1996 (PBE0 1999)
B97-D		1997
revPBE		1999
RPBE		1999
HSE		2003
CAM-B3LYP	2004
B2PLYP		2006
LC-wPBE		2006
B3LYP-D		2007?
optB88-vdW	2007
wB97X-D		2008
M06-2X		2008
M06		2008
PWPB95-D3	2010

which I would say is really old. 13 out of 19 functionals are over 10 
years old. What represents the state of the art, for instance, the 
wB97X-V, B97M-V and wB97M-V functionals, have not been included in the 
poll, even though they beat the crap out of basically anything on the list.

The poll seems to be centered on getting a picture of the functionals 
that people use. You could get a much better picture just by tabulating 
the number of citations to the articles describing these functionals.
-- 
-----------------------------------------------------------------------
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 Mon Oct 17 16:42:00 2016
From: "Tymofii Nikolaienko tim_mail-$-ukr.net" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL: Hydrogen bond order?
Message-Id: <-52401-161017160010-32651-92p2KUohbYKguRzDNhKzYw\a/server.ccl.net>
X-Original-From: Tymofii Nikolaienko <tim_mail*|*ukr.net>
Content-Type: multipart/alternative;
 boundary="------------05D31BD1C89FBC3457E8032E"
Date: Mon, 17 Oct 2016 22:59:55 +0300
MIME-Version: 1.0


Sent to CCL by: Tymofii Nikolaienko [tim_mail~~ukr.net]
This is a multi-part message in MIME format.
--------------05D31BD1C89FBC3457E8032E
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Dear Jen,


as far as I know, this bond index can hardly give any useful results for 
the hydrogen bond.
And not because it is 'bad' -- it is by no way bad, but it was designed 
to measure
to what extent two atoms are _covalently_ bonded, i.e., bonded in a way 
that their 'valence'
electrons are _shared_ between the two atoms [ For more details the 
papers by I.Mayer can be useful ( Int.J.Quant.Chem.(1986), 29, p. 477 
etc. ) ]
But the hydrogen bond 'work' in a different manner.
Sure, it also has _some_ degree of covalency, but a rather small degree 
and I don't think
that the contribution to its energy from covalency should/can correlate 
with the 'whole'
energy of the hydrogen bond.
To summarize, I would not expect that Wiberg bond index can work well to 
identify / characterize
the hydrogen bond.
For hydrogen bond, an alternative (although not quite ideal as well) can 
be found in QTAIM-based
criteria, in spectroscopic criteria or in both - see e.g. Phys. Chem. 
Chem. Phys. - 2012. - Vol. 14. - P. 7441-7447, DOI: 10.1039/C2CP40176B



Hope this helps!

Regards,
Tymofii



P.S. Even if I'm wrong - how would you get the value of the Wiberg index 
provided that it is defined in the basis of _orthogonal_ atomic
orbitals  only ? (unless a special software like Janpa, 
http://janpa.sf.net (see Comput.Theor.Chem. (2014), 1050, p. 15 DOI: 
10.1016/j.comptc.2014.10.002 )  is used).






On 17.10.2016 17:32, Jens Spanget-Larsen spanget(0)ruc.dk wrote:
> Dear CCl:
>
> Do you know of any systematic studies of the application of Wiberg 
> Bond Orders in the description of intramolecular hydrogen bonds?
>
> Yours, Jens >--<
>
>   ------------------------------------------------------
>   JENS SPANGET-LARSEN        Office:       +45 4674 2710
>   Dept. of Science           Fax:          +45 4674 3011
>   Roskilde University        Mobile:       +45 2320 6246
>   P.O.Box 260                E-Mail: spanget ~ ruc.dk 
> <mailto:spanget%20%7E%20ruc.dk>
>   DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
>   ------------------------------------------------------
>
>


--------------05D31BD1C89FBC3457E8032E
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<html>
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    <meta content="text/html; charset=windows-1252"
      http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    <p>Dear <font face="Courier New" size="2">Jen,</font></p>
    <p><font face="Courier New" size="2"><br>
      </font></p>
    <p><font face="Courier New" size="2">as far as I know, this bond
        index can hardly give any useful results for the hydrogen bond.<br>
        And not because it is 'bad' -- it is by no way bad, but it was
        designed to measure<br>
        to what extent two atoms </font><font face="Courier New"
        size="2"><font face="Courier New" size="2">are </font>_covalently_
        bonded, i.e., bonded in a way that their 'valence'<br>
        electrons are _shared_ between the two atoms [ For more details
        the papers by I.Mayer can be useful ( Int.J.Quant.Chem.(1986),
        29, p. 477 etc. ) ]<br>
        But the hydrogen bond 'work' in a different manner.<br>
        Sure, it also has _some_ degree of covalency, but a rather small
        degree and I don't think<br>
        that the contribution to its energy from covalency should/can
        correlate with the 'whole'<br>
        energy of the hydrogen bond.<br>
        To summarize, I would not expect that Wiberg bond index can work
        well to identify / characterize<br>
        the hydrogen bond.<br>
        For hydrogen bond, an alternative (although not quite ideal as
        well) can be found in QTAIM-based<br>
        criteria, in spectroscopic criteria or in both - see e.g. </font>Phys.
      Chem. Chem. Phys. - 2012. - Vol. 14. - P. 7441-7447, DOI:
      10.1039/C2CP40176B<br>
    </p>
    <p><br>
    </p>
    <br>
    <p>Hope this helps!</p>
    <p>Regards,<br>
      Tymofii</p>
    <p><br>
    </p>
    <p><br>
    </p>
    <p>P.S. Even if I'm wrong - how would you get the value of the
      Wiberg index provided that it is defined in the basis of
      _orthogonal_ atomic<br>
      orbitals  only ? (unless a special software like Janpa,
      <a class="moz-txt-link-freetext" href="http://janpa.sf.net">http://janpa.sf.net</a> (see Comput.Theor.Chem. (2014), 1050, p. 15
      DOI: 10.1016/j.comptc.2014.10.002 )  is used).<br>
    </p>
    <p><br>
    </p>
    <br>
    <p><font face="Courier New" size="2"><br>
      </font></p>
    <p><font face="Courier New" size="2"><br>
      </font></p>
    <br>
    <div class="moz-cite-prefix">On 17.10.2016 17:32, Jens
      Spanget-Larsen spanget(0)ruc.dk wrote:<br>
    </div>
    <blockquote
cite="mid:-id%233km-52398-161017103307-4451-9d6NFW8w%2FjE6SpVH3ag3Gw*server.ccl.net"
      type="cite">
      <meta http-equiv="Content-Type" content="text/html;
        charset=windows-1252">
      <meta name="GENERATOR" content="MSHTML 11.00.9600.18450">
      <style id="owaParaStyle">P {
	MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</style><font face="Courier New" size="2">Dear CCl:<br>
        <br>
        Do you know of any systematic studies of the application of
        Wiberg Bond Orders in the description of intramolecular hydrogen
        bonds?<br>
        <br>
        Yours, Jens &gt;--&lt;<br>
        <br>
          ------------------------------------------------------<br>
          JENS SPANGET-LARSEN        Office:       +45 4674 2710<br>
          Dept. of Science           Fax:          +45 4674 3011<br>
          Roskilde University        Mobile:       +45 2320 6246<br>
          P.O.Box 260                E-Mail:      <a
          moz-do-not-send="true" href="mailto:spanget%20%7E%20ruc.dk">spanget
          ~ ruc.dk</a><br>
          DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget<br>
          ------------------------------------------------------<br>
        <br>
        <br>
      </font>
    </blockquote>
    <br>
  </body>
</html>

--------------05D31BD1C89FBC3457E8032E--


From owner-chemistry@ccl.net Mon Oct 17 17:22:00 2016
From: "Tymofii Nikolaienko tim_mail-,-ukr.net" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: HOMO-LUMO molecular orbitals
Message-Id: <-52402-161017171239-28108-usxS4qVCIS3f7UlSwkzbZQ^-^server.ccl.net>
X-Original-From: Tymofii Nikolaienko <tim_mail+*+ukr.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1252; format=flowed
Date: Tue, 18 Oct 2016 00:12:33 +0300
MIME-Version: 1.0


Sent to CCL by: Tymofii Nikolaienko [tim_mail##ukr.net]
Dear Safiya Amer,

sorry for saying such not-popular thing, but it is a big question 
whether any orbitals obtained from DFT do
have any physical or chemical sense.
Just recall that most of the widely DFT functionals are based on 
Kohn-Sham formalist - that is, the orbitals
you get are the orbitals for 'auxiliary' system of non-interacting 
electrons and, strictly speaking, the only
linkage between this system and your real system is that they have the 
same electron density.
However, having the same density does not imply having the set of the 
same orbitals.
Thus, it you might want to consider an alternative of just ignoring the 
shapes of DFT orbitals.

Best regards,
Tymofii



On 16.10.2016 22:01, Safiya Ess Amer amersaf85%%yahoo.com wrote:
> Sent to CCL by: "Safiya Ess Amer" [amersaf85 ~ yahoo.com]
> Hello for all CCL subscribers
> I'm studying a system of hydrogen molecule adsorbed on an ionic surface. I
> used Gaussian 03W programme with two methods HF and DFT-b3lyp to obtain
> molecular orbitals by using GaussView programme. this rout section is used for
> that:
>
> %Chk=Th90 b3lyp
> #T b3lyp nosymm  gen pseudo=read pop=full
>
>   Now I'm looking forward to explain the difference between what I got by using
> HF and DFT. in other words, I got a certain shape of molecular orbitals using
> HF and other different shape using DFT, how can I explain this difference!
>
> Thanks in advance
>
>
> Safiya Amer
> Graduate student
> Misrata University
> amersaf85^yahoo.com>
>
>


From owner-chemistry@ccl.net Mon Oct 17 18:44:00 2016
From: "William F. Polik polik^hope.edu" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52403-161017184037-11836-odpdaMwdZ+BJMNS9pflKNA,server.ccl.net>
X-Original-From: "William F. Polik" <polik*o*hope.edu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=windows-1252; format=flowed
Date: Mon, 17 Oct 2016 18:40:20 -0400
MIME-Version: 1.0


Sent to CCL by: "William F. Polik" [polik]![hope.edu]
Hey, please watch it there....  This is a list about computational 
chemistry, not about the upcoming United States election!

On 10/17/16 2:28 PM, Susi Lehtola susi.lehtola ~ alumni.helsinki.fi wrote:
> Democracy has no say on what is the truth... Especially when you can't 
> vote for what you'd like to, but are presented with a choice between 
> what are essentially bad and worse


From owner-chemistry@ccl.net Mon Oct 17 23:32:00 2016
From: "Dr. Robert Molt Jr. r.molt.chemical.physics(!)gmail.com" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: CCL #DFT16poll results are out
Message-Id: <-52404-161017185503-19357-id/b+IpiyAG83YmFaZ91/A()server.ccl.net>
X-Original-From: "Dr. Robert Molt Jr." <r.molt.chemical.physics:gmail.com>
Content-Transfer-Encoding: 7bit
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Date: Mon, 17 Oct 2016 18:54:45 -0400
MIME-Version: 1.0


Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics!A!gmail.com]
I 100% agree with with Dr. Lehtola; no useful information can be 
extracted from this poll. Science has nothing to do with democracy. I am 
interested in reading review papers from experts, like Grimme, Truhlar, 
Head-Gordon, Gordon, Perdew, Burke, Yang, etc. The evidence in such 
review papers should guide action. We have reviewers for journal 
articles because popularity is not a substitute for evidence.

I don't revere Maxwell, Boltzmann, Einstein, etc. because they won high 
school popularity contests.


On 10/17/16 2:28 PM, Susi Lehtola susi.lehtola ~ alumni.helsinki.fi wrote:
>
> Sent to CCL by: Susi Lehtola [susi.lehtola~!~alumni.helsinki.fi]
> On 10/17/2016 07:34 AM, Jim Kress jimkress35+/-gmail.com wrote:
>>
>> Sent to CCL by: "Jim Kress" [jimkress35%x%gmail.com]
>> Marcel, Matthias, and Miquel;
>>
>> Great work as usual.  Thanks for doing this.  It is immensely helpful.
>
> I would tend to disagree. What the poll tells you is a very limited 
> picture. Democracy has no say on what is the truth... Especially when 
> you can't vote for what you'd like to, but are presented with a choice 
> between what are essentially bad and worse functionals.
>
> The poll is on the popularity - *not* the accuracy - of OLD 
> functionals, which is furthermore limited in its participants. For 
> instance, the first division participants were
>
> LDA        1965
> BP86        1988
> PW91        1991
> B3PW91        1993
> B3LYP        1994
> PBE        1996 (PBE0 1999)
> B97-D        1997
> revPBE        1999
> RPBE        1999
> HSE        2003
> CAM-B3LYP    2004
> B2PLYP        2006
> LC-wPBE        2006
> B3LYP-D        2007?
> optB88-vdW    2007
> wB97X-D        2008
> M06-2X        2008
> M06        2008
> PWPB95-D3    2010
>
> which I would say is really old. 13 out of 19 functionals are over 10 
> years old. What represents the state of the art, for instance, the 
> wB97X-V, B97M-V and wB97M-V functionals, have not been included in the 
> poll, even though they beat the crap out of basically anything on the 
> list.
>
> The poll seems to be centered on getting a picture of the functionals 
> that people use. You could get a much better picture just by 
> tabulating the number of citations to the articles describing these 
> functionals.