[molpro-user] How to froze some virtual orbitals in CIS calculation?

Tatiana Korona 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 
be frozen.

Best wishes,


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
> that?
>    Thanks in advance for any help.
> Haitao
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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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