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

Falcetta, Michael F. MFFalcetta at gcc.edu
Thu Sep 5 19:01:51 BST 2013

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,


Michael F. Falcetta, Ph. D.
Professor, Chemistry Department
Box 3104, Grove City College
Grove City PA 16127
724.458.3820 (office)
724.372.0098 (mobile)

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