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Re: Interpretation of CASSCF/XMCQDPT results
sanya
sanya@photonics.ru
Try NSTATE=10 in $XMCQDPT. The size of the effective Hamiltonian given by NSTATE has serious effect on the transition energy (the energy grows with NSTATE and levels off at NSTATE~10).
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Thu Jan 12 '12 2:09am
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