[molpro-user] CCSD(T)-F12/AVDZ calculation for He

lsong lsong at yangtzeu.edu.cn
Sat Apr 30 15:02:01 CEST 2016

Dear Molpro Users,
I'v got a problem when i perform a CCSD(T)-F12 calculation with AVDZ or VDZ-F12 basis set for a triatom system containing a He atom.

Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH
? Error
? Unknown df_basis_exch
? The problem occurs in f12_default_bases 

If is there a way to perform CCSD(T)-F12 calculation for He atom ? Thanks in advance.

S. Li
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