CCL: DFT14poll

 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
 ==============Original message text===============
 On Sun, 01 Jun 2014 15:07:06 EDT "Robert Molt Jr
 r.molt.chemical.physics!=!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, 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  â??crowd sourcingâ??. 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   !
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