CCL: PBE for inorganic chemistry

 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%x%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
 --
     .  .     One should not treat others in ways that one would not like
    / `' \    to be treated
   /(o)(o)\   (Golden rule of ethics)
  /`. \/ .'\
 /   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
 |  \'`'`/  | term you like"
 |  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
  \/`'`'`'\/   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
 ! e-mail:  <victor%x%fluor.quimica.uniovi.es>  ! prevent you from doing
 what is
 ! phone: +34-984080927    fax: +34-985103125 ! right."
 +--------------------------------------------+ -- Salvor Hardin,
 "Foundation"
  GroupPage: <http://azufre.quimica.uniovi.es/>;
  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>;
  git-hub:   <https://github.com/aoterodelaroza>;
  ORCID: 0000-0003-4585-4627; RID: H-2045-2015