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Re: Performance of numerical geometry optimization in FF

Alex Granovsky
gran@classic.chem.msu.su


Hi,

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
------------------------------------
>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


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