RASSCF with symmetry


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Posted by Debashree Ghosh on August 13, 2008 at 16:55:04:

I am trying to run CASSCF on C8H10 and other polyenes with C2h symmetry. The inactive space is 13 0 12 0 and the RAs2 is 0 4 0 4. In which case I see that the excited states are only of Ag symmetry and it misses the ones with Bu symmetry. However, when I use a C2 symmetry and the active and Ras2 space as 25 0 and 0 8 respectively I get the missing states. Is there some way in which I can get the missing Bu states and still keep the higher symmetry C2h in the molecule.

Thanks in advance
Debashree Ghosh


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