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

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Thu Dec 17 08:22:55 GMT 2009

Dear Patryk,
for defining basis sets, see mails to molpro-user by myself and Kirk  
dated December 5 and 6, 2009. Unfortunately, there is not much  
yet with RI basis sets (ri_basis) for transition metals. But it seems  
that the
Turbomole def2 JK fitting sets work quite well for this (and for  
For the density fitting (df_basis) one can use the corresponding  
mp2fit sets.

Currently, CCSD(T)-F12 geometry optimizations are only possible using
numerical gradients (done automatically with optg, but expensive).
We are working on analytical gradients for MP2-F12 and CCSD(T)-F12,
but it will still take considerable time to finish this.

Best regards
Joachim Werner

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de

Am 16.12.2009 um 13:58 schrieb Patryk Zaleski-Ejgierd:

> 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.
> P.
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