PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

First, I'm sorry for the delay with my answer.

I'm attaching archive with two sample inputs and outputs -
the first one using ROHF, and the second using specific case
of CASSCF. The second is more general and flexible approach.
The model system is core-hole state of water cation.

Please let us know if you have any questions.

Regards,
Alex Granovsky


On Fri Jun 27 '08, Gregor Kladnik wrote
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>Hi!

>First of all, thanks for the swift answer! Hm, I would really appreciate if you could send some sample input files. Thanks Alex!

>Sincerely,
>Gregor Kladnik

>>Hi,

>>you can try either to use rstrct keyword with the
>>appropriate initial guess orbitals/reordering instructions
>>or, more generally, very specific kind of casscf.

>>Please let me know if you need sample input files.

>>Regards,
>>Alex Granovsky
>

This message contains the 22 kb attachment [ hole_samples.rar ] Core-hole state of water cation optimization sample