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Is it possible to calculate the Mulliken overlap populations between atoms?

Posted: Sat May 11, 2013 6:00 am
by zsjan
Hello:
is it a direct method to calculate the Mulliken overlap populations between atoms with CHGCAR file? And how to do that? Thank you!

Is it possible to calculate the Mulliken overlap populations between atoms?

Posted: Mon May 13, 2013 11:55 am
by alex
In short: no.

Mulliken is defined via the overlap integrals of the LCAO approximation as far as I remember.
No overlap integrals here, no Mulliken.

Cheers,

alex