Re: On details of CASPT2 geometry optimization


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Posted by Valera on November 26, 2008 at 14:49:34:

In Reply to: Re: On details of CASPT2 geometry optimization posted by Evgeniy on November 26, 2008 at 14:42:33:

: Concerning 2) I meant that each individual job (plus and minus perturbations of geometry to differentiate numerically) could benefit from running in parallel, i.e. similar as for normal serial job which would benefit if it runs in parallel. Will it work out to calculate numerical gradients faster?

the current implementation runs each individual (perturbed) geometry in serial. So, allocation of the job on more than number of displacements - will have a simple result - a waste of idle nodes.




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if B is 1s22s22p1, what is Li?

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