PC GAMESS-related discussion club

optimizing with PCGAMESS and frequencies with GAMESS_US

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

Three unrelated questions:
1. is it technically correct to optimize structure with PCGAMESS(because of the speed) and calculate frequencies with GAMESS-US (because of the cluster available). I would assume it's stil the same code, even though somewhat altered?
2. submitting batch of jobs to run in parallel on several PCs? Is it possible? How to organize it so next job doesn't overwrite previous output or punch file (I should ask G.Zhurko but thought might find an answer here)
3. which punch and nprint options should I choose to still get last $VEC punched out but not get 1Gb punch files or enormous output files in the end?

thanks

JOnas

[ Previous ] [ Next ] [ Index ]           Sat Sep 20 '08
[ Reply ] [ Edit ] [ Delete ]           This message read 1482 times