Ch Venkata Surya Kumar

2 Questions 3 Answers 0 Followers

Questions related from Ch Venkata Surya Kumar

How to do Openshell singlet calculations in Gaussian?

I have a system with a diradical character. I want to know whether it is triplet diradical or singlet diradical. How we can do that in gaussian?

01 April 2020 7,046 5 View

Hi, Could anybody suggest how can i determine the nature of FMOs of a molecule?

In detail, I want to know whether the HOMO of my molecule is either bonding or anti-bonding in nature? Please suggest me the software or code that can give the percentage of the antibonding...

16 March 2020 6,852 3 View