[molpro-user] How to froze some virtual orbitals in CIS calculation?
tania at tiger.chem.uw.edu.pl
Thu Apr 30 12:47:52 BST 2009
It is not possible to freeze virtual orbitals. Only occupied orbitals can
On Wed, 29 Apr 2009, hal30+ at pitt.edu wrote:
> Dear Molpro users:
> I am using the CIS to calculate the excited states. I just want to
> froze some virtual orbitals to remove some kind of excitations. But I can
> not find some related keyword to implement that. Anyone knows
> Thanks in advance for any help.
> Molpro-user mailing list
> Molpro-user at molpro.net
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
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