[molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.

sasha medvedev vinsanity305 at mail.ru
Fri Oct 25 21:31:31 BST 2013

 Dear, Tatiana and Mariusz.
Thank you for sharing your experience and publications concerning extrapolation of def2 basis sets to complete basis set.
Although def2 sets are not designed for extrapolation, these papers allow us to try it.

> 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.

>  Although def2-basis sets were not designed for basis set extrapolation they can 
be used for estimating CBS and this is shown e.g. in works of Frank Neese and 
collaborators, see

Anoop, A.; Thiel, W.; Neese, F. J. Chem. Theory Comput. 2010, 6, 3137.

Neese, F.; Valeev, E. F. J. Chem. Theory Comput. 2011, 7, 33.

I also used the usual formula E(Basis[X]) = E(CBS) + A/X^3 for X=3 and 4 for 
def2-TZVP and def2-QZVP several times and the results seem to be encouraging.

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