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Determining orbital occupation through MO shape (Biorthogonalized molecular orbital)

They aren't determining the occupation from the shape of the orbital. The orbitals are computed with an unrestricted scheme, meaning $\alpha$ and $\beta$ spin electron are not required to pair up in ...
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5 votes

Cause of segfault from simple Gaussian16 input?

The input looks otherwise correct but is missing the terminating blank line that is expected by Gaussian. Add in the blank line at the end, and the input runs successfully. Edit: as to the addendum of ...
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