PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

I'm sorry for delay. Attached please find rar archive with instructions,
as well as set of commented input and output files.

Hope this helps.

Regards,
Alex



On Wed Feb 4 '09 0:18am, sanya wrote
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>>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.

This message contains the 538 kb attachment [ cisnos_averaged.rar ] Archive with samples of state-averaged CIS NOs calculations