Multiwfn forum

Mo_Sorour

Member

Registered: 2020-07-15

Posts: 1

Atomic Transition Charges from Mulliken population analysis and trESP

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Atomic Transition Charges from Mulliken population analysis and trESP

Dear Mohammed Sorour,

I think Section 3.21.12 has already clearly described the algorithm. If you are really unable to understand this section, I suggest you read Section 10.1 of Introduction to Computational Chemistry (3ed,Frank Jensen,2017) to gain basic knowledge about Mulliken population. The Mulliken transition charge simply replaces the ground state density matrix with transition density matrix. If you are familiar with idea of  Mulliken population, you should find Mulliken transition charge is quite easy to understand.

Best regards,

Tian