Posted by Gerrit-Jan Linker on November 21, 2013 at 10:43:27:
From a RASSCF calculation I obtained the spin polarised orbitals in a SpdOrb.1 file. Is there a way to obtain the atomic spin populations (e.g. Mulliken) from this?
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if B is 1s22s22p1, what is Li?
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Comments: : From a RASSCF calculation I obtained the spin polarised orbitals in a SpdOrb.1 file. Is there a way to obtain the atomic spin populations (e.g. Mulliken) from this?