QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Shahzad Khan on March 20, 2015, 16:33

Title: Bond population
Post by: Shahzad Khan on March 20, 2015, 16:33

Can ATK produce bond population? As in Gaussian03 we can calculate it via NBO analysis,  giving particular bond has particular electronic population. If it than how?

Title: Re: Bond population
Post by: zh on March 22, 2015, 01:41

At the present stage, the estimation of bond population via NBO analysis isn't available.  Alternatively, the Mulliken population is implemented to analyze the charges of atoms in a specific bond.