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Alexei Popov
alexei.a.popov@gmail.com

look at the output for the strings:

NUMBER OF OCCUPIED ORBITALS (ALPHA) =   some number (Nalpha)
NUMBER OF OCCUPIED ORBITALS (BETA ) =   some number (Nbeta)

For UHF/UDFT this means that first Nalpha alpha and first
Nbeta beta spin-orbitals have occupation numbers of unity,
while other orbitals are empty.

For RHF/RDFT Nalpha=Nbeta and thus first Nalpha orbitals
have occupation numbers equal to two, while other orbitals are
unpopulated (empty).

For ROHF/RODFT first Nbeta orbitals have occupation
numbers equal to two, then next Nalpha-Nbeta orbitals
are singy occupied, and other orbitals are empty.

Regards,
Alexei


On Sun Apr 11 '10 9:53am, Suranjan Shil wrote
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>Can any one tell me the key word for calculation of occupancy of molecular orbitals for charge transfer complex.

>Thanks
>Suranjan