Alex Granovsky
gran@classic.chem.msu.su
see
http://classic.chem.msu.su/gran/gamess/numgrad.html
http://classic.chem.msu.su/gran/gamess/xpmodes.html
Kind Regards,
Alex Granovsky
On Mon Feb 15 '16 2:25pm, GrEv wrote
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>Dear All,
>I am interested in numerical geometry optimization with FF at the XMCQDPT2 level.
>I wonder how it is arranged, in particular whether it is parallelized with respect to all distortions needed to evaluate the gradients.
>Thanks!
>Best regards,
>Evgeniy