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Re^2: Performance of numerical geometry optimization in FF

GrEv
grevgen13@gmail.com


Dear Alex,

Many thanks for your reply.
So, in principle it should be possible to do a geometry optimization for large systems (50-100 atoms) using numerical gradients with the extended XP mode if enough CPU-cores are available (to evaluate all the gradients at one bout). Otherwise there shouldn't be other obstacles, should they?

Best regards,
Evgeniy

On Wed Feb 17 '16 1:37am, Alex Granovsky wrote
----------------------------------------------
>Hi,

>see

>http://classic.chem.msu.su/gran/gamess/numgrad.htmlhttp://classic.chem.msu.su/gran/gamess/numgrad.html
>http://classic.chem.msu.su/gran/gamess/xpmodes.htmlhttp://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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