CCL: DFT14poll



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 Luaña 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:
“I have never even heard of PBE0, how come it is one of the most popular functionals ?”

The aims of the poll are: 
(i) to probe the “preference of the community”, i.e., setting up a ranking of preferred DFT methods; and 
(ii) provide a compilation of the “de facto quality” that this implies for the “average DFT computation”.
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” 
(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!=!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, Víctor Luaña Cabal victor,fluor.quimica.uniovi.es wrote:
Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= 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  “crowd sourcing”. 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,
             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)>




-= This is automatically added to each message by the mailing script =-
To recover the email address of the author of the message, please change
the strange characters on the top line to the # sign. You can also
look up the X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY#ccl.net or use:
    http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST#ccl.net or use
    http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If your mail bounces > from CCL with 5.7.1 error, check:
    http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/




===================================
Prof. Dr. Marcel Swart

ICREA Research Professor at
Institut de Química Computacional i Catàlisi
Universitat de Girona

Facultat de Ciències
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
===================================