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?
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zsjan
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Is it possible to calculate the Mulliken overlap populations between atoms?
Last edited by zsjan on Sat May 11, 2013 6:00 am, edited 1 time in total.
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alex
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Is it possible to calculate the Mulliken overlap populations between atoms?
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
Mulliken is defined via the overlap integrals of the LCAO approximation as far as I remember.
No overlap integrals here, no Mulliken.
Cheers,
alex
Last edited by alex on Mon May 13, 2013 11:55 am, edited 1 time in total.