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