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Author Topic: Mulliken population analysis  (Read 3361 times)

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Offline preet

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Mulliken population analysis
« on: August 10, 2014, 09:11 »

How can we calculate charge of the configuration under study from mulliken analysis?
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Offline GJK

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Re: Mulliken population analysis
« Reply #1 on: August 10, 2014, 09:52 »
Dear preet,

Charge transfer on an atom=No of valence electrons on the atom-Density matrix value for that atom given in your M.P report

For complete assistance refer to Dr.Anders discussion in this link where he has explained beautifully
http://quantumwise.com/forum/index.php?topic=2821.0

Regards
GJK
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