CCL: CCL #DFT16poll results are out

Susi,
 >> You could
 >> get a much better picture just by tabulating the number of citations to
 the articles describing these
 >> functionals.
 I disagree with your assertion that this would provide a better picture.
 What fraction of the time do articles that use a given functional *actually
 cite* (and cite correctly!) the original method paper for that functional?
 Especially B3LYP -- the method is so standard for 'casual computation' that
 I would not be surprised if it is not cited more frequently than it is!
 So, yes, as Dr. Perdew says in Dr. Swart's quote, a citation analysis would
 give a different picture, providing different information -- but it would
 in no substantial sense be "more authoritative" or "higher
 quality" as a
 representation of usage patterns than is DFTpoll.
 Best regards,
 Brian
 On Tue, Oct 18, 2016 at 2:59 AM, Marcel Swart marcel.swart-#-icrea.cat <
 owner-chemistry(~)ccl.net> wrote:
 >
 > Sent to CCL by: "Marcel  Swart" [marcel.swart---icrea.cat]
 > >> On 17 Oct 2016, at 20:28 , Susi Lehtola susi.lehtola ~
 > alumni.helsinki.fi <owner-chemistry|ccl.net>
 > >> wrote:
 >
 > >>>> Sent to CCL by: "Jim Kress"
 [jimkress35%x%gmail.com]
 > >>>> Marcel, Matthias, and Miquel;
 >
 > >>>> Great work as usual.  Thanks for doing this.  It is
 immensely helpful.
 >
 > Thanks Jim.
 >
 > >> I would tend to disagree. What the poll tells you is a very
 limited
 > picture. Democracy has no say on
 > >> what is the truth... Especially when you can't vote for what you'd
 like
 > to, but are presented with a
 > >> choice between what are essentially bad and worse functionals.
 > [..]
 > >> What represents the state of the art, for instance, the wB97X-V,
 B97M-V
 > and wB97M-V
 > functionals,
 > >> have not been included in the poll, even though they beat the crap
 out
 > of basically anything on the
 > >>  list.
 >
 > Thanks for the feedback Susi. I gather this is your way of saying that you
 > would like these functionals
 > to be included in next year's edition? Note that as stated on the website,
 > rules and news-item the
 > normal procedure is to send me a mail with your suggestions (as indeed
 > people have done in the past).
 > Note that there are "only" 10 slots available for new
 functionals, of
 > which two are already taken for
 > next year. With these three suggestions it goes to five.
 >
 > >> The poll seems to be centered on getting a picture of the
 functionals
 > that people use. You could
 > >> get a much better picture just by tabulating the number of
 citations to
 > the articles describing these
 > >> functionals.
 >
 > Finally, I would like to remind the blog entry on Nature Chemistry's The
 > Sceptical Chymist:
 > http://blogs.nature.com/thescepticalchymist/2014/11/
 > five-years-of-polling-the-computational-
 > chemistry-community.html
 > where many arguments pro and contra have been put forward. To quote one of
 > the godfathers of DFT:
 >
 > The DFT popularity poll is somewhat like citation analysis: It measures
 > (but in a different way) how
 > well a functional has been received by a set of readers and users.  There
 > are many reasons why some
 > functionals are received better than others: accuracy, reliability, wide
 > applicability, computational
 > efficiency, well-founded construction, availability in standard codes,
 > reputation of the functional and
 > its authors, historical priority, novelty, and even hype.  The poll has to
 > be seen as measuring all these
 > things, and perhaps more. To the extent that the polled scientists use
 > rational criteria, the results of
 > the poll can point other scientists toward good or interesting functionals
 > (John Perdew, 2014)>
 >
 >