Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

FireFly bug in gvb/nbo for tripletes


Dear FireFly developers,
I would like to report about a bug in firefly nbo module. The problem encounters if one tries to sort nbo orbitals for gvb calculations of a triplet. In the attached input example Iíve requested gvb for triplet state for nbo from -2e RHF run. The nbo occupancy report however illustrates fully symmetrical occupancy for alpha and beta electrons, i.e. actually RHF run. Please check.

This message contains the 1614 kb attachment
[ pCxQG_1415.rar ] the bug

[ Previous ] [ Next ] [ Index ]           Thu Sep 18 '14 9:09pm
[ Reply ] [ Edit ] [ Delete ]           This message read 621 times