Showing posts with label quantum chemistry. Show all posts
Showing posts with label quantum chemistry. Show all posts

Wednesday, February 15, 2012

attempts to parallel nwchem

1. I've installed openmpi:
yum install opnmpi

Thursday, November 19, 2009

Coupled clusters@GAMESS

Dear Santa!
I'm really sad because of absence of PCM interface in coupled-clusters. Also I'd like to have G3MP2 for open-shell structures and less memory-confusing coupled clusters code. Oh, forgotten: parallelisation of cc for open-shell systems))
Yours, Nikita Khlestov)