PC GAMESS-related discussion club


Re^2: Core-hole state geometry opt. and energy

Gregor Kladnik
gregor.kladnik@gmail.com


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


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