[molpro-user] CCSD(T)-F12/AVDZ calculation for He
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
? 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user