Ram Kumar Tiwari

2 Questions 1 Answers 0 Followers

Questions related from Ram Kumar Tiwari

What are the cases where HF method gives same result as MP2 method for NLO calculations.

During computation of Polarizability and hyperpolarizabilities using two different methods i.e. HF and MP2 with different basis sets, output are exactly same. What are the possible reasons for...

08 August 2016 5,843 1 View

Basis set choice for the Gaussian program?

I am using Gaussian9 program for optemization and energy calculation of a molecule. The program terminates without any reason in the midway with different basis sets like b3lyp/6-311G,...

08 August 2015 5,427 2 View