[molpro-user] CCSD(T)-F12 calculation with Au-containing species.

Patryk Zaleski-Ejgierd patryk.ze at gmail.com
Wed Dec 16 12:58:18 GMT 2009

Dear "Support Team"

I'd like to run some calculations on gold containing species
[CCSD(T)-F12]. To do that, I need to specify additional
parameters regarding basis sets.

For standard HF/MP2 I would probably use typical basis set:
aug-cc-pVTZ for non-gold atoms and  aug-cc-pVTZ-PP for Au.

In the case of CCSD(T)-F12 two extra basis sets are required.
I tried to run such calculations with negative result. My question
is: How should a specification for basis sets look like in the
case of, say, AuH molecule?

In addition: is it possible to run geometry optimization at
CCSD(T)-F12 level? If not, will it be in a near future?

Thank you for your assistance.


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