Posted by Evgeniy on November 26, 2008 at 14:27:17:
In Reply to: Re: On details of CASPT2 geometry optimization posted by Valera on November 24, 2008 at 19:55:15:
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: : 1) For a parallel CASPT2 geometry optimization run to be efficient is the number of CPUS should equal 6N+1 where N is the number of atoms?
: No. The optimization is done in internal coordinates, not in cartesians. This number is printed at the beginning of numerical gradient code.
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: : 2) Is it possible to speed up the job further giving for instance more processors or/and memory?
: each individual job runs in serial. More memory clearly will help - since rasscf and caspt2 modules use disk a lot, and more memory will increase caching of I/O.