Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

Huge MP2 corrections

alex
yakovenko.alexander@gmail.com

Hi All!
During high-throughput evaluation of small compounds dimerization energies I came across an artifact. The MP2 correction of some dimers is enormously high (say 52 Hartree for dimer and 2 Hartree for monomers) even if their HF dimerizaton energy is quite reasonable. Would you be so kind to share your experience and help me to cope with this problem i.e. to figure out what its origin is and how to make firefly calculate correct MP2 correction? Please keep in mind that the parameters you suggest will help should be capable with calculation about 25 000 dimers (each of 800-900 basis function) on reasonable-sized cluster (200-300 CPU).
P.S. An example of problem is attached in zip archive.
Thank you.
Alex.

This message contains the 896 kb attachment
[ dimers_1.zip ] an example of problem: the monomer (0094_00) and dimer (0094_01) firefly outputs

[ Previous ] [ Next ] [ Index ]           Sat Jan 2 '10 0:02am
[ Reply ] [ Edit ] [ Delete ]           This message read 1201 times