QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: preet on August 10, 2014, 09:11

Title: Mulliken population analysis
Post by: preet on August 10, 2014, 09:11

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

Title: Re: Mulliken population analysis
Post by: GJK 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