Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^6: problematic SCF convergence

Masoud Nahali
masoudnahali@gmail.com


Dear Pedro

The system with (MULT=1) was optimized well and the one with (MULT=3) had spin contamination problem.    

On Fri Apr 1 '11 5:57pm, Pedro Silva wrote

>What energy do you get for the �state with antiferromagnetic coupling (MULT=1)?


[ Previous ] [ Next ] [ Index ]           Fri Apr 1 '11 6:31pm
[ Reply ] [ Edit ] [ Delete ]           This message read 600 times