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Topic: Gaussian09 population analysis  (Read 2840 times)

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Offline narvaezwilberth

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Gaussian09 population analysis
« on: August 22, 2016, 07:32:34 PM »
Are the molecular orbitals computed by Gaussian09 required to be orthogonal to each other?

I am attempting to compute a pseudo-potential, so I require my core MOs to be orthogonal to my valence MO. I have tested the orthogonality between the core MOs and valence MO, and found that they are neither orthogonal to one another nor normalized.

Can the result possibly be correct?

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