On details of CASPT2 geometry optimization

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Posted by Evgeniy on November 24, 2008 at 18:14:17:

Dear Developers and Users of Molcas,

I am wondering some details of geometry optimization at the CASPT2 level:

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?

2) Is it possible to speed up the job further giving for instance more processors or/and memory?

Thanks!

Best,
Evgeniy

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