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

- Re: On details of CASPT2 geometry optimization
**Valera***19:55:15 11/24/08*(4)- Re: On details of CASPT2 geometry optimization
**Evgeniy***15:32:14 11/27/08*(0) - Re: On details of CASPT2 geometry optimization
**Evgeniy***14:42:33 11/26/08*(1)- Re: On details of CASPT2 geometry optimization
**Valera***14:49:34 11/26/08*(0)

- Re: On details of CASPT2 geometry optimization
- Re: On details of CASPT2 geometry optimization
**Evgeniy***14:27:17 11/26/08*(0)

- Re: On details of CASPT2 geometry optimization