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CASSCF orbital energies (Read 2593 times)
Gerrit-Jan Linker
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CASSCF orbital energies
02.10.08 at 12:23:19
 
CASSCF orbital energies
 
Orbital energies of a CI wavefunction are undefined. In practise you see that in a CASSCF calculation orbital energies are zero for the active electrons. You cannot compare orbital energies of CASSCF calculation with different active spaces.
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Gerrit-Jan Linker
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