Haamid Rasool Bhat

4 Questions 6 Answers 0 Followers

Questions related from Haamid Rasool Bhat

How to calculate effective exchange integral (Jab) values between two metal ions within a model dimer structure using gaussian or turbomole packages?

We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...

10 December 2018 2,189 2 View

How to perform the PCM corrections to get absorption and emission energies?

I want to perform the absorption and emission of a molecule to get the corresponding energies but i am facing a problem in making the PCM corrections. I followed the example, two of its step are...

20 January 2016 5,227 3 View

How to model the Transition state of a reaction or any of its steps in a binary solvent mixture?

I want to model a reaction which involves a binary solvent mixture, acetonitrile/Water. To locate its transition state(s) what is the way of putting the solvent mixture to see the solvent effect.

07 September 2015 2,696 1 View

How to fix imaginary frequencies in geometry optimization?

I am doing the Optimization and frequency calculations of some porphyrin metal( zinc and palladium) complexes in Gaussian at B3LYP and GENECP level. I got some imaginary frequencies in most of the...

04 June 2015 4,838 5 View