QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on April 3, 2015, 12:54

Title: percentage s and p charcter
Post by: GJK on April 3, 2015, 12:54

Hi,

How to calculate the percentage s and p type character during functionalization of graphene??? The percentage of s or p has to be calulated between the atom in the functional group and carbon atom of graphene.

Expecting the scripts for this excellent chemistry which once can be done will indicte about the nature of interaction and orbital character.

Thanks
GJK

Title: Re: percentage s and p charcter
Post by: Anders Blom on April 7, 2015, 14:28

The amount of s p d etc for a particular atom is contained in the Mulliken populations that you can easily compute.