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

Yoshihiro Sumiyoshi sumi at bunshi.c.u-tokyo.ac.jp
Thu Aug 27 14:09:28 BST 2009

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:


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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