wrote: >=20 > Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics]_[gmail.com] > Sirs and Madames: >=20 > 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. >=20 > 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? >=20 > Evidence and and logic drive science. >=20 > -Robert Molt >=20 > On 06/01/2014 12:26 PM, V=EDctor Lua=F1a 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. >>>=20 >>> I suggest initially a relatively short controlled list of = properties, which can then be extended by =93crowd sourcing=94. = Properties I have in mind might be eg >>>=20 >>> 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 >>>=20 >>> That way, we could find out eg the most liked functional for eg = looking >>> at hydrogen bonds. That would be enormously helpful to anyone = looking >>> to study eg hydrogen bonds. >> Dear Prof. Rzepa, >>=20 >> 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 = route >> 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 = that >> 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. >>=20 >> As for your list of properties it is very useful and I will keep it >> carefully. >>=20 >> Best regards, >> Dr. V=EDctor Lua=F1a >>=20 >> -- >> \|/ >> |^.^| >> = +---!OO--\_/--OO!------------------------------+----------------------- >> ! Dr.V=EDctor Lua=F1a ! >> ! Departamento de Qu=EDmica F=EDsica y Anal=EDtica ! >> ! 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)> >>=20 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20=>=20>=20Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Prof. Dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart#icrea.cat marcel.swart#udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_C66F5E20-E6F0-4767-8614-F88E97D43AF7 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 Dear all,

We as = organizers of the DFT-poll would like to bring forward (again) our = motivations to hold

the = DFT-popularity poll. We would not like the scientific community to = misinterpret the aims,

nor the benefits of the results of the poll. As Victor = Lua=F1a pointed out, it can take a long time

to make people aware of strong = points and weaknesses of currently available = density

functionals, and = one of the advantages of the DFT-poll is to raise awareness about = new

developments in = DFT.

For example, = one comment we have received over the past few years:

=93I have never even heard of = PBE0, how come it is one of the most popular functionals ?=94

The aims of the poll are:

(i) to probe the =93preference = of the community=94, i.e., setting up a ranking of preferred = DFT methods; and

(ii) provide a compilation of the = =93de facto quality=94 that this implies for the =93average= DFT computation=94.

We = feel that the results do provide some insight in current = preferences. And interestingly , these preferences

do not always match with = the best choice in terms of best agreement with = accurate reference data.

The suggestion by Henry Rzepa to add the property of = interest for the preference indeed would give

additional insights, which would = be very valuable to the community at large.

In summary, we are simply monitoring what happens in = the field of DFT and comment on how the choice

of the community differs from (or = agrees with) reliable reference data. In that way, we do exactly what = should be done,

namely "drive science through evidence and logic" or may = be even "drive science back to evidence and logic=94

(because, against all basic = principles of science, the community often just follows blindly = a fashion).

Marcel Swart
Matthias Bickelhaupt
Miquel = Duran

PS.

In the = news-items from 2010-2012 we also included the number of citations = according

to Web-Of-Science for all functionals involved; for = some reason this was not updated

in 2013, but will be done = again for the 2014 news-item

On 01 Jun = 2014, at 21:07, Robert Molt Jr r.molt.chemical.physics!=3D!gmail.com <owner-chemistry#ccl.net> = 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=EDctor = Lua=F1a 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 =93crowd sourcing=94. = Properties 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 looking
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 route
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 = that
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,
=             &n= bsp;Dr. V=EDctor Lua=F1a

--
=          \|/
=         |^.^|
+---!OO--\_/--OO!= ------------------------------+-----------------------
! =            Dr.V=EDc= tor Lua=F1a =             &n= bsp;     !
! Departamento de Qu=EDmica = F=EDsica y Anal=EDtica   !
! 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)>

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

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Prof= . Dr. Marcel Swart

ICREA Research Professor at
Institut de = Qu=EDmica Computacional i Cat=E0lisi
Universitat de = Girona

Facultat de Ci=E8ncies
Campus Montilivi
17071 = Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart#icrea.cat
marcel.swart#udg.edu
web
ht= tp://www.marcelswart.eu
vCard

= --Apple-Mail=_C66F5E20-E6F0-4767-8614-F88E97D43AF7--