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Re^2: Performance of numerical geometry optimization in FF


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,

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



>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.

>>Best regards,

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