Posted by Valera on November 24, 2008 at 19:55:15:
In Reply to: On details of CASPT2 geometry optimization posted by Evgeniy on November 24, 2008 at 18:14:17:
: 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.
: 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.