Firefly and PC GAMESS-related discussion club


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



Symmetry at MCSCF.

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Alex and all FF users.

I have a problem with performing SA-CASSCF(4,4) of molecule with D2H symmetry. I use D2H symmetry in $drt group=d2h $end and i don't see ANY single electron excitation (nstate=8, wstate(1)=1,-0). Opposite, if i use no symmetry at drt group (group=c1) all four single electron excitations go up. Symmetry in $data is D2H. The same thing with ALDET code. Such behavior is strange for me, however, i am not an expert and any explanation or advice will be very helpful.

If you need full input file i am ready to provide it.


Best,
Pavel.


[ Previous ] [ Next ] [ Index ]           Tue Oct 4 '11 6:04am
[ Reply ] [ Edit ] [ Delete ]           This message read 1062 times