From owner-chemistry@ccl.net Fri Jul 20 08:42:00 2018 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor|*|fluor.quimica.uniovi.es" To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53401-180718113338-13055-iqgVrjHLQolQb+nYzlVZIg{=}server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 18 Jul 2018 17:33:30 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor=-=fluor.quimica.uniovi.es] * Yury Minenkov yury.minenkov ~ gmail.com [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: 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: ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Fri Jul 20 09:17:00 2018 From: "Giuseppe Mallia g.mallia|*|imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2018|a|London(New Users)Ab initio Modelling in Solid State Chemistry Message-Id: <-53402-180719095335-9571-n+Ozm/18DBLnSHt+qIhqcg|a|server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Thu, 19 Jul 2018 09:53:32 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia..imperial.ac.uk] *MSSC2018---London - Ab initio Modelling in Solid State Chemistry * London Edition (New Users) Discovering quantum-mechanical simulations with CRYSTAL http://www.imperial.ac.uk/mssc2018 London (UK), September 17-21, 2018 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2018 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available. The programme is now available: http://www.imperial.ac.uk/mssc2018/programme/ REGISTRATION IS OPEN. http://www.imperial.ac.uk/mssc2018/registration/ IMPORTANT DATES: *Tuesday 31 July - Extended deadline for payment of early bird fees*