[molpro-user] Localize virtual orbitals
zzhao at olemiss.edu
Thu May 29 17:39:38 BST 2008
Dear MolPro users,
I am trying to localize MOs using below input:
***,Input file generated by gabedit;
Gprint,basis; ! Print basis information
Gprint,orbital; ! Print orbitals in SCF and MCSCF
15 ! number of atoms
Finally the occupied MOs are well localized (this is default), but the
virtual MOs does not. What should I do to fully localize the virtual
MOs and examize the virtural MOs easily?
Appreciate your help.
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