CCL: PBE for inorganic chemistry

 Sent to CCL by: J C Womack [jw5533]^[my.bristol.ac.uk]
 To add to the list of resources for comparing XC functionals, I have
 found this recent review by Mardirossian and Head-Gordon to be quite
 informative:
 "Thirty years of density functional theory in computational chemistry:
 an overview and extensive assessment of 200 density functionals"
 N. Mardirossian and M. Head-Gordon, Molecular Physics, 2017
 http://dx.doi.org/10.1080/00268976.2017.1333644
 They compared 200 functionals against a very large set of reference data
 (nearly 5000 data points). The functional compared include PBE, B3LYP
 and their dispersion-corrected versions.
 I hope this helps,
 James
 On 18/07/18 16:33, 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]
 > * Yury Minenkov yury.minenkov ~ gmail.com <owner-chemistry%ccl.net>
 [2018-07-18 11:29:07 +0300]:
 >>
 >> Sent to CCL by: Yury Minenkov [yury.minenkov]~[gmail.com]
 >> Dear Grigoriy,
 >>
 >> First of all, I am not sure whether this statement is entirely
 >> correct. Perhaps, in the majority of cases PBE will outperform B3LYP
 >> for inorganic species, and B3LYP will provide better results for
 >> organic molecules. But, in general, it is hard to say a priori whether
 >> B3LYP or PBE is going to perform better for your system. I am sure
 >> this topic has been discussed many times. Unfortunately, I remember no
 >> references apart from my own/my colleagues works (sorry for
 >> self-promotion). Perhaps something can be found in "A Chemist's
 Guide
 >> to Density Functional Theory, " 2nd Edition by Wolfram Koch, Max
 C.
 >> Holthausen.
 >
 > Grigoriy, Yury,
 >
 > Nice book. Try also: "The ABC of DFT" by Kieron Burke et al. This
 is a
 > free and excellent book written from the point of view of physicicts.
 > emember that in DFT Physicits and Chemist finally found a true
 > conection.
 >
 > Once a year we receive information from ¿Girona, Barcelona? (Spain,
 > anyway) about which functionals perform better for each kind of
 > property. The basis of that report is that practitioners vote their
 > preferences. In young Internet times it was assumed that market, social
 > media, whatever in which a huge amount of people participated was a true
 > way to discovery. The finantial crisis has made evident that such a
 > trick has many problems, but .... You can check. In the Girona polling
 > only quantum authors participate, if I remember correctly.
 >
 > Look for Prof. Marcel Swart at ICREA. The 2017 results:
 >
 > <http://marcelswart.eu/dft-poll/2017.html#start>;
 >
 > Marcel,
 >
 > Do your poll includes solid state properties? Many physicits participate
 > in the poll? I just don't remember.
 >
 > Cheers,
 >        Víctor Luaña
 > --
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 >  \/`'`'`'\/   shortly before dying)
 > ==(((==)))===================================+ A person is slave of his
 words
 > ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of
 his silences.
 > ! Departamento de Química Física y Analítica !
 > ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense
 of morals
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 what is
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 >
 --
 James C. Womack
 Email: jw5533(!)my.bristol.ac.uk
 Web: https://jcwomack.com