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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.


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