[molpro-user] localized orbitals

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Thu Sep 21 15:07:22 BST 2006

Dear Glen,

possibly the simplest solution to your problem is
to disable the local screening in df-hf (you do not
gain much with it in your example).
You can do this by adding:
in your input file.

Probably you should be more concerned about the
density threshold in the SCF as some of the contributions
in DFT-SAPT can turn out to be sensitive to these
values (see manual section 35.3).


More information about the Molpro-user mailing list