Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


symmetry MCSCF

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


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?

thanks

Jonas


[ Previous ] [ Next ] [ Index ]           Thu Sep 2 '10 6:11am
[ Reply ] [ Edit ] [ Delete ]           This message read 891 times