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Re^6: CASSCF optimized orbitals are not orthogonal for XMCQDPT
sanya
sanya@photonics.ru
On Sat Mar 26 '11 10:45pm, Gena wrote
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>But won't it lead to a dramatical rise of CSFs? I understood from previous CASSCF calculations that CSFs with more than 4 excitations almost don't contribute to the excited states i'm interested in at all.
>Also, the other system i mentioned doesn't cause such problems, and i also use (12,12) active space with only 4 excitations there.No, in your case you'll hardly get more than 1,000,000 CSFs, which is quite feasible even for a quad-core PC.
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Mon Mar 28 '11 0:54am
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