Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

Unfortunately, the half-core method is not implemented in Firefly
at present. However, it seems it should not be very difficult to
implement it so perhaps we will add this feature in the future.


On the other hand, if your systems are not of too large size,
I'd suggest to use FF's CASSCF code to model core-hole and
core-exited states. This will fully incorporates relaxation
effects, and the costs of calculations should not be too high.

As this is a bit tricky, please let me know if you need some
help with input files.

Regards,
Alex Granovsky



On Fri Nov 12 '10 11:16pm, Gregor Kladnik wrote
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>Hello!

>I have a question regarding half-core hole calculations with Firefly, namely is it possible to perform this with Firefly? If yes, can someone explain me how (an example would nice)?

>Thank You very much for Your help!

>Kind regards,
>Gregor