[molpro-user] Molpro-user Digest, Vol 63, Issue 24
mariusz.radon at gmail.com
Thu Oct 24 15:18:39 BST 2013
> Dear Sasha,
> The def2 series of basis sets was not designed to systematically approach the basis set limit, so the standard extrapolation formulae are not really expected to work here (although I see no reason why Molpro should stop you trying - GIGO). There may be some more appropriate formulae in the literature, but I am not aware of them.
as far as I know, the def2- series (DZ=def2-SVP, TZ=def2-TZVPP,
QZ=def2-QZVPP) performs reasonably well in CBS extrapolations, although
it was not designed for this purpose. See this paper: J. Chem. Theory
Comput., 2011, 7, 33-43.
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
ul. Ingardena 3, 30-060 Krakow, Poland
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