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Mike,
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<div>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:</div>
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<div>basis=awcvtz</div>
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<div>{ccsd-f12b, df_basis=awcvtz/mp2fit, df_basis_exch=avtz/jkfit, ri_basis=awcvtz/mp2fit, gem_beta=1.4}</div>
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<div>regards,</div>
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<div>-Kirk</div>
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<div>On Sep 5, 2013, at 11:01 AM, "Falcetta, Michael F." <<a href="mailto:MFFalcetta@gcc.edu">MFFalcetta@gcc.edu</a>> wrote:</div>
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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.<o:p></o:p></div>
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<o:p> </o:p></div>
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I am probably missing something very simple, but I would appreciate some help.<o:p></o:p></div>
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<o:p> </o:p></div>
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Thanks in advance,<o:p></o:p></div>
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<o:p> </o:p></div>
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Mike<o:p></o:p></div>
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<o:p> </o:p></div>
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Michael F. Falcetta, Ph. D.<o:p></o:p></div>
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Professor, Chemistry Department<o:p></o:p></div>
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Box 3104, Grove City College<o:p></o:p></div>
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Grove City PA 16127<o:p></o:p></div>
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724.458.3820 (office)<o:p></o:p></div>
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724.372.0098 (mobile)<o:p></o:p></div>
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<o:p> </o:p></div>
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