Raghavendra V

4 Questions 6 Answers 0 Followers

Questions related from Raghavendra V

Why does the ghost atom give error in NICS calculation with the basis set Def2ztvp in Guassian 09?

I am trying to calculate NICS (0 and 1) values for heterocyclic compounds using Gaussain 09. I am placing the ghost atom (Bq or 0) at the center of the ring. I am using the method/basis set...

07 July 2019 5,809 3 View

Is there a way to vary the percetage of Hartree Fock exchange for a given functional?

For e.g. amount of HFX present in B3LYP is 20. Is there a way I can change this HFX contribution?

03 March 2016 7,801 8 View

How to calculate Orbital Overlap parameter defined by David Tozer and et al ?

This is an orbital overlap parameter defined by David Tozer and et al in the following...

01 January 2016 869 1 View

Can someone please tell me where I can find the derivation of Marcus Theory of electron transfer?

See above

05 May 2014 9,789 5 View