Shubhra Sarkar

2 Questions 2 Answers 0 Followers

Questions related from Shubhra Sarkar

On performing calculations at various levels of theory/basis sets, how do we select the most appropriate level while comparing with experiment?

I have carried out geometry optimizations and frequency calculations using Gaussian for a number of weak complexes. It has been found that different theories give significantly different minima....

31 October 2019 8,617 3 View

Which is the best theory/basis set combination for studying lone pair-pi interaction in G09?

I am very new to Theoretical calculations, but i have tried to optimize such interactions, failing of which raised a doubt in my mind about the theory/basis set combination I am using.

06 October 2016 9,627 1 View