Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Dear all,
I have used Multiwfn to generate the transition atomic charges using Mulliken population analysis and trESP. I got so fruitful results that I'm including as I'm writing my research paper on that topic. Well, the theory/algorithm used for the Mulliken (transition) charges is so brief and not explained in details, in details, maybe I'm looking at the wrong section of the manual of Multiwfn_3.7_dev, page 219. section 3.21.12. calculate mulliken atomic transition charges.
Would you please help me get further details on the mathematical details of the derivation of the transition atomic charges using the Mulliken method.
Sincerely,
Mohammed Sorour
Grad Student
Temple University
Pages: 1