[molpro-user] Question on F12 calculation for He atom

[Andy May]

Could you post the complete input which causes the error?

Thanks,

Andy

Yoshihiro Sumiyoshi wrote:
> Dear Molpro users,
> 
> I have been trying to calculate potential energy surfaces for complexes
> consisting of He atom at the UCCSD(T)-F12/aug-cc-pVQZ level of theory
> by Molpro 2009.1.
> Unfortunately, it does not work.
> 
> In contrast, I could calculate successfully for complexes consisting of
> Ne atom
> with the same level of theory.
> I am not sure where the difference between He and Ne comes from.
> 
> 
> The followings are a part of the input file and error comments in the
> output file.
> I am very pleased if someone give me suggestions on this problem.
> 
> Best regards
> 
> Y. Sumiyoshi
> 
> 
> A part of the input file:
> ************************************************
> basis=avqz
> 
> int;
> {rhf;wf,17,2,1}
> uccsd(t)-f12b,scale_trip=1
> ************************************************
> 
> 
> Error comments in the output file:
> ***************************************************************
> Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH
> ? Error
> ? Unknown df_basis_exch
> ? The problem occurs in f12_default_bases
> ****************************************************************
> 
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