CCL: PBE for inorganic chemistry

Hi Grigory,
 the big problem of having a zoo of DFT approximations is that it’s hard
 to follow the literature for some and that many users therefore rely on popular
 approaches. B3LYP and PBE are definitely two examples of the latter strategy.
 While the aforementioned “Chemist’s guide to DFT" is
 definitely a must-read for people new to the field, the applications in the
 second half of that book are based on what people knew in the early 2000s. A lot
 has changed since then and a lot of progress has been made.
 I therefore recommend these two papers from last year that can be considered as
 some of the largest DFT benchmark studies conducted for thermochemistry,
 kinetics and noncovalent interactions. I suggest to use them for guidance.
 1) Mol. Phys. 2017, 115, 2315. (Open Access)
 2) Phys. Chem. Chem. Phys. 2017, 19, 32184 (Open Access)
 In a nutshell, there is no reason why PBE or B3LYP should be used in routine
 thermochemistry applications any more. If possible, double hybrids should be
 used and if that is not feasible, any of the hybrids recommended in the
 aforementioned papers. The story may be a bit different for transition metal
 complexes, but overall the above recommendations could be used as a starting
 point in my opinion. Regarding double hybrids, most programs have efficient
 implementations of the resolution-of-the-identity MP2, and we run double hybrid
 applications routinely with large basis sets (usually QZ) and systems with up to
 50-80 atoms without any real problems. Some double hybrids even scale N^4 is a
 Laplace transform algorithm is used.
 It is also important to use approaches that properly describe London dispersion
 (even for geometries, reaction energies etc.), and I recommend DFT-D3(BJ) or any
 of VV10-type van-der-Waals variants (sometimes called DFT-NL, sometimes used
 with the suffix “-V” as in Head-Gordon’s B97M-V etc.).
 Note that despite popular belief, dispersion corrections should also be used for
 Minnesota functionals (both for equilibrium and non-equilibrium structures):
 3) J. Phys. Chem. Lett. 2015, 6, 3891.
 4) J. Chem. Theory Comput. 2016, 12, 4303.
 5) Ref. 2 from above
 Finally, do not fall into the B3LYP/6-31G* “trap" as many DFT users
 still do in joint experimental-computational collaborations:
 6) J. Org. Chem. 2012, 77, 10824.
 I hope this helped.
 Cheers,
 Lars
 Dr Lars Goerigk | Lecturer
 Melbourne Centre for Theoretical & Computational Chemistry
 School of Chemistry | The University of Melbourne
 Victoria 3010 | Australia
 Website: http://goerigk.chemistry.unimelb.edu.au<http-:-//goerigk.chemistry.unimelb.edu.au/>;
 Follow me on Twitter: https://twitter.com/lgoer_compchem
 On 18 Jul 2018, at 3:51 am, Grigoriy Zhurko
 reg_zhurko.=-=.chemcraftprog.com<http://chemcraftprog.com>;
 <owner-chemistry=-Ìl.net<mailto:owner-chemistry=-Ìl.net>> wrote:
 Sent to CCL by: Grigoriy Zhurko [reg_zhurko**chemcraftprog.com<http://chemcraftprog.com>;]
 I have heard that the PBE functional is often appropriate for inorganic
 chemistry, while the B3LYP one is usually better for organic chemistry. Can you
 help me find publications, in which the advantages of PBE for computing
 inorganic molecules is described (for citing)?
 Grigoriy Zhurko
 https://chemcraftprog.com/<https-:-//chemcraftprog.com/>;
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