Re: Problem with frequency calculations

Posted by Roland Lindh on April 02, 2002 at 23:23:24:

In Reply to: Problem with frequency calculations posted by Mahalakshmi Sahasranaman on March 31, 2002 at 00:47:05:

Hi,
this is a common problem when you have an active orbital which is close to doubly occupied
(1.999 or higher), which is close to degeneracy with an inactive orbital. Try to either
extend the active space to include the inactive orbital or (better) try to reduce the
active space.

-roland

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: Hi, : this is a common problem when you have an active orbital which is close to doubly occupied : (1.999 or higher), which is close to degeneracy with an inactive orbital. Try to either : extend the active space to include the inactive orbital or (better) try to reduce the : active space. : -roland