From owner-chemistry@ccl.net Mon Jun 2 13:18:00 2014 From: "Brian Skinn bskinn_-_alum.mit.edu" To: CCL Subject: CCL: DFT14poll Message-Id: <-50142-140602103505-13623-z2235HnJG1SbGN5xCH+Lrw**server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=001a11c244486efb7a04fadb4c84 Date: Mon, 2 Jun 2014 10:34:33 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn-*-alum.mit.edu] --001a11c244486efb7a04fadb4c84 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable "Information on WHY and for which applications specific functionals are most useful are valuable, as are statistics on the number of PAPERS (rather than the number of people) "liking" a functional, but these data are best left to serious reviews." Indeed, one could conceive of a number of review papers growing out of a comparison between the results of this survey ("What do researchers believe are the strengths of various functional?") and benchmark studies ("How do various functionals actually perform in their popularly believed areas of strength?") Kruse, Goerigk & Grimme (2012) [doi:10.1021/jo302156p] comes to mind as a recent example. Such reviews would dabble a bit in the sociology of the matter, but could perhaps still be helpful in guiding the science toward increased rigor. Brian Skinn PhD, Chemical Engineering, MIT On Mon, Jun 2, 2014 at 7:45 AM, N. Sukumar nagams-x-rpi.edu < owner-chemistry-*-ccl.net> wrote: > > Sent to CCL by: "N. Sukumar" [nagams__rpi.edu] > "A popularity contest is anathema to science... Evidence and and logic > drive science." > > In principle, yes. But important hiring and promotion decisions are often > based at least in part on citation statistics and impact factors. > > I see this popularity contest on DFT functionals as no more than a social > media tool such as "what are your colleagues reading these days?" > Attempts to bias the results by multiple or robotic voting are misguided, > as are efforts to read more meaning into these "popularity" data. > > Information on WHY and for which applications specific functionals are > most useful are valuable, as are statistics on the number of PAPERS > (rather than the number of people) "liking" a functional, but these data > are best left to serious reviews. > > N. Sukumar > Professor of Chemistry > Shiv Nadar University, India > ---------------------------- > "Pursue something so important that even if you fail, the world is better > off with you having tried." -- Tim O'Reilly > http://as.wiley.com/WileyCDA/WileyTitle/productCd-0470769009.html > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > On Sun, 01 Jun 2014 15:07:06 EDT "Robert Molt Jr > r.molt.chemical.physics!=3D!gmail.com" wrote: > > > Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics]_[gmail.com] > Sirs and Madames: > > A "popularity contest" is anathema to science. The world should not > weight the opinion of Rodney Bartlett and Robert Molt equally in coupled > cluster theory. > > Perhaps we should take a poll on what people think the first spherical > harmonic is? Or take a poll on whether Planck's constant is too small? > > Evidence and and logic drive science. > > -Robert Molt > > On 06/01/2014 12:26 PM, V=C3=ADctor Lua=C3=B1a Cabal > victor,fluor.quimica.uniovi.es wrote: > > Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal > [victor-.-fluor.quimica.uniovi.es] > > On Sun, Jun 01, 2014 at 06:01:52AM +0000, Rzepa, Henry S > h.rzepa:imperial.ac.uk wrote: > >> Can I suggest that in future this poll be extended to indicate WHY > any person indicates they LIKE a functional? As we all know, the choice > of functional so often depends on what the property of interest is. > >> > >> I suggest initially a relatively short controlled list of properties, > which can then be extended by =E2=80=9Ccrowd sourcing=E2=80=9D. Properti= es I have > in mind might be eg > >> > >> 1. Reaction barriers > >> 2. Normal mode analysis > >> 3. Chiroptical properties > >> 4. Hydrogen bonds > >> 5. Excitation energies > >> 6. Main group elements > >> 7. Transition metals > >> 8. Relativistic elements > >> 9. NMR shieldings, NMR couplings > >> 10. etc > >> > >> That way, we could find out eg the most liked functional for eg lookin= g > >> at hydrogen bonds. That would be enormously helpful to anyone looking > >> to study eg hydrogen bonds. > > Dear Prof. Rzepa, > > > > I have a deep respect for your work, that I use to love, but in this > > case I dislike strongly the idea of deciding the use of a functional by > > popularity. There are plenty of examples in which the most popular rout= e > > was not the best, just the easiest. It took decades, in many cases, to > > turn back wrong but popular decisions. Two candidates should be advised > > to create a safe road: the easiest AND the the best founded. Notice tha= t > > the most popular is not in my list. Popularity can be obtained by well > > studied techniques that have nothing to do with any real measurement > > of quality. > > > > As for your list of properties it is very useful and I will keep it > > carefully. > > > > Best regards, > > Dr. V=C3=ADctor Lua=C3=B1a > > > > -- > > \|/ > > |^.^| > > +---!OO--\_/--OO!------------------------------+----------------------- > > ! Dr.V=C3=ADctor Lua=C3=B1a ! > > ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! > > ! 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)http://www.ccl.net/chemist= ry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3DEnd > of original message text=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a11c244486efb7a04fadb4c84 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
"Information on WHY and for which applications specific functionals = are
most useful are valuab= le, as are statistics on the number of PAPERS
(rather than th= e number of people) "liking" a functional, but these data<= br style=3D"font-family:arial,sans-serif;font-size:13px">are best left to serious reviews.= "

Indeed, = one could conceive of a number of review papers growing out of a comparison= between the results of this survey ("What do researchers believe are = the strengths of various functional?") and benchmark studies ("Ho= w do various functionals actually perform in their popularly believed areas= of strength?") =C2=A0Kruse, Goerigk & Grimme (2012)=C2=A0[doi:10.1021/jo302156p]=C2=A0comes to m= ind as a recent example. =C2=A0Such reviews would dabble a bit in the socio= logy of the matter, but could perhaps still be helpful in guiding the scien= ce toward increased rigor.


Brian Skinn
PhD, Chemi= cal Engineering, MIT





On Mon, Jun 2, 2014 at 7:45 AM, N. Sukumar nagams-x-rpi.edu <owner-chemistry-*-ccl.net&g= t; wrote:

Sent to CCL by: "N. Sukumar" [nagams__rpi.edu]
"A popularity contest is anathema to science... Evidence and and logic=
drive science."

In principle, yes. But important hiring and promotion decisions are often based at least in part on citation statistics and impact factors.

I see this popularity contest on DFT functionals as no more than a social media tool such as "what are your colleagues reading these days?"=
Attempts to bias the results by multiple or robotic voting are misguided, as are efforts to read more meaning into these "popularity" data.=

Information on WHY and for which applications specific functionals are
most useful are valuable, as are statistics on the number of PAPERS
(rather than the number of people) "liking" a functional, but the= se data
are best left to serious reviews.

N. Sukumar
Professor of Chemistry
Shiv Nadar University, India
----------------------------
"Pursue something so important that even if you fail, the world is bet= ter
off with you having tried." -- Tim O'Reilly
http://as.wiley.com/WileyCDA/WileyTitle/productCd-0470= 769009.html
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
On Sun, 01 Jun 2014 15:07:06 EDT "Robert Molt J= r
r.molt.chemical.physics!=3D!= gmail.com" wrote:


Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics]_[gmail.com]
Sirs and Madames:

A "popularity contest" is anathema to science. =C2=A0The world sh= ould not
weight the opinion of Rodney Bartlett and Robert Molt equally in coupled cluster theory.

Perhaps we should take a poll on what people think the first spherical
harmonic is? =C2=A0Or take a poll on whether Planck's constant is too s= mall?

Evidence and and logic drive science.

-Robert Molt

On 06/01/2014 12:26 PM, V=C3=ADctor Lua=C3=B1a Cabal
victor,fluor.q= uimica.uniovi.es wrote:
> Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal
[victor-.-fluo= r.quimica.uniovi.es]
> On Sun, Jun 01, 2014 at 06:01:52AM +0000, Rzepa, Henry S
h.rzepa:imperial.ac.uk<= /a> wrote:
>> Can =C2=A0I suggest that in future this poll be extended to indica= te WHY
any person indicates they =C2=A0LIKE =C2=A0a functional? As we all know, th= e choice
of functional so often depends on what the property of interest is.
>>
>> I suggest initially a relatively short controlled list of properti= es,
which can then be extended by =C2=A0=E2=80=9Ccrowd sourcing=E2=80=9D. Prope= rties =C2=A0I have
in mind might be eg
>>
>> 1. Reaction barriers
>> 2. Normal mode analysis
>> 3. Chiroptical properties
>> 4. Hydrogen bonds
>> 5. Excitation energies
>> 6. Main group elements
>> 7. Transition metals
>> 8. Relativistic elements
>> 9. NMR shieldings, NMR couplings
>> 10. etc
>>
>> That way, we could find out eg the most liked functional for eg lo= oking
>> at hydrogen bonds. =C2=A0That would be enormously helpful to anyon= e looking
>> to study eg hydrogen bonds.
> Dear Prof. Rzepa,
>
> I have a deep respect for your work, that I use to love, but in this > case I dislike strongly the idea of deciding the use of a functional b= y
> popularity. There are plenty of examples in which the most popular rou= te
> was not the best, just the easiest. It took decades, in many cases, to=
> turn back wrong but popular decisions. Two candidates should be advise= d
> to create a safe road: the easiest AND the the best founded. Notice th= at
> the most popular is not in my list. Popularity can be obtained by well=
> studied techniques that have nothing to do with any real measurement > of quality.
>
> As for your list of properties it is very useful and I will keep it > carefully.
>
> Best regards,
> =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Dr. V=C3=ADctor Lua= =C3=B1a
>
> --
> =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 \|/
> =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0|^.^|
> +---!OO--\_/--OO!------------------------------+----------= -------------
> ! =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Dr.V=C3=ADc= tor Lua=C3=B1a =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 !
> ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica =C2=A0 ! > ! Universidad de Oviedo, 33006-Oviedo, Spain =C2=A0 !
> ! e-mail: =C2=A0 victor*fluor.quimica.uniovi.es =C2=A0 =C2=A0 !
> ! phone: +34-9= 85-103491 =C2=A0fax: +34-985-103125 =C2=A0 !
> +----------------------------------------------+
> =C2=A0 GroupPage : http://azufre.quimica.uniovi.es/ =C2=A0(being reworke= d)http://www.ccl.net/cgi-bin/ccl/sen= d_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net= /spammers.txt=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DEnd of original message t= ext=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D



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