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

[Yoshihiro Sumiyoshi]

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
****************************************************************