QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zuriana auzar on January 21, 2016, 09:13

Title: how to determine charge transfer from MullikenPopulation
Post by: zuriana auzar on January 21, 2016, 09:13

Hi,

I have question to ask about how to determine charge transfer from mulliken population ?
Below i attached mulliken popuation data that i have run for my structure

TQ,

Title: Re: how to determine charge transfer from MullikenPopulation
Post by: Jess Wellendorff on January 21, 2016, 10:34

I think you need some sort of "before vs. after" approach, that is, think of charge transfer as a result of some physical/chemical process in terms of the mulliken populations before and after this process.