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Re^2: How fast/slow is XMCQDPT?
sanya
sanya@photonics.ru
>Another problem is how to get good starting orbitals for CASSCF.
>You may try NBOs, natural orbitals of MP2, or (preferred) state-
>averaged NOs of CIS. The procedure how to compute the latter
>using Firefly is a little bit tricky, so please post request
>for additional information on this if you need help.Dear Alex, once you promised me to help with the state-averaged NOs of CIS. Now I'm ready to try. I see that I'm not the only one interested in this procedure.
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Wed Feb 4 '09 0:18am
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