[molpro-user] basis set specification in CCSD-F12

Grant Hill Grant.Hill at glasgow.ac.uk
Thu Sep 5 20:39:54 BST 2013

Dear Mike,

To the best of my knowledge, there aren't any OptRI sets to do what you want. You could try manually specifying an mp2fit auxiliary basis for the RI and hope that the CABS procedure does the trick.

Another option (that I might be somewhat biased towards) would be to use the CVTZ-F12 sets. These sets include diffuse s and p functions and should be suitable for _most_ cases where you would otherwise use an augmented diffuse set.

Best regards,


On 5 Sep 2013, at 19:01, "Falcetta, Michael F." <MFFalcetta at gcc.edu> wrote:

> I am seeking to do a CCSD-F12 calculation on an molecule containing Cl and am concerned about the importance of core-valence correlation.  I would like to use a basis set like aug-cc-pwCVTZ, but while I can see how I can use an AVTZ or a CVTZ option from the library and have it pull in the DF and RI basis sets, I can’t quite see how to put BOTH the aug and C in and get it to work.
> I am probably missing something very simple, but I would appreciate some help.
> Thanks in advance,
> Mike
> Michael F. Falcetta, Ph. D.
> Professor, Chemistry Department
> Box 3104, Grove City College
> Grove City PA 16127
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