Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

symmetry MCSCF

Jonas Baltrusaitis

Is there any problem using CASSCF methods with symmetry? From my experience in Gaussian I know that it reorients the molecule for the particular point group and will destroy the active space. So C1 symmetry needs to be selected to avoid that

What about FF? Any problems using symmetry in MCSCF?



[ Previous ] [ Next ] [ Index ]           Thu Sep 2 '10 6:11am
[ Reply ] [ Edit ] [ Delete ]           This message read 966 times