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

Kirk Peterson kipeters at wsu.edu
Sun May 1 02:36:36 CEST 2016

Can you post you actual input file or at least the geometry and basis set blocks?   What version of Molpro are you using?



> On Apr 30, 2016, at 6:02 AM, lsong <lsong at yangtzeu.edu.cn> wrote:
> 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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