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

Peterson, Kirk kipeters at wsu.edu
Thu Sep 5 20:21:33 BST 2013


there are a few options here.  In one case you could use the cc-pCVnZ-F12 basis sets.  Like cc-pVnZ-F12 these include diffuse s and p functions.  I think the default auxiliary sets should work but you might want to change the default gem_beta parameter from 1.0 to 1.4 for core correlation.  On the other hand, you can use the standard aug-cc-pwCVnZ basis sets (which are in the library).  Probably the default auxiliary sets won't work.  Try something like:


{ccsd-f12b, df_basis=awcvtz/mp2fit, df_basis_exch=avtz/jkfit, ri_basis=awcvtz/mp2fit, gem_beta=1.4}



On Sep 5, 2013, at 11:01 AM, "Falcetta, Michael F." <MFFalcetta at gcc.edu<mailto: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,


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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