CCL: DFT14poll

 Sent to CCL by: "Chang, Christopher" [Christopher.Chang^nrel.gov]
 Appeals to authority are also dangerous. Why should we not weight Drs. Molt's
 and Bartlett's opinions equally? If the opinions are grounded in evidence and
 logic, then the opinion is only a convenient proxy for that deeper and more
 meaningful evidence and logic.
 The value of opinion polls is highly dependent on their intended usage. The
 first poll example on spherical harmonics would be perfectly respectable as an
 entrance/exit contrast poll for students. The second is probably run in the
 theoretical physics community among people whose lives revolve around the
 precision and accuracy of Planck's constant. Nonetheless, I do hope that the
 poll publication will include some language about intent (and conversely, poor
 uses of such information).
 I really like Dr. Rzepa's idea of categorization by a controlled vocabulary of
 physical chemical phenomena. The results could serve as a nice starting point
 for answering questions re: DF vs. property I see on the list.
 - CHC
 -----Original Message-----
 > From: owner-chemistry+christopher.chang==nrel.gov-x-ccl.net [mailto:owner-chemistry+christopher.chang==nrel.gov-x-ccl.net] On Behalf Of
 Robert Molt Jr r.molt.chemical.physics!=!gmail.com
 Sent: Sunday, June 01, 2014 1:07 PM
 To: Chang, Christopher
 Subject: CCL: DFT14poll
 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, VÃctor LuaÃa 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  âcrowd 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. VÃctor LuaÃa
 >
 > --
 >           \|/
 >          |^.^|
 > +---!OO--\_/--OO!------------------------------+----------------------
 > +-
 > !            Dr.VÃctor LuaÃa                   !
 > ! Departamento de QuÃmica FÃsica y AnalÃtica   !
 > ! 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/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt