Vikas Baboo

4 Questions 24 Answers 0 Followers

Questions related from Vikas Baboo

How can we define symmetry in calculated vibrational modes.

In some papers I have seen that a few authors define vibrational modes as a' and a''. I am not able to learn them. Please tell me how can we assign them?

07 July 2012 1,138 26 View

NMR calculations using GIAO approach and different temp. condition at B3LYP/6-31G**, results show same values in two or more calculated results.

In NMR calculation using GIAO approach and different temperature condition at B3LYP/6-31G**, results show same values in two or more calculated results. How can we overcome on this problem using...

07 July 2012 329 16 View

Can anyone provide a .gjf file for dihedral scan?

Scanning potential energy research

04 April 2012 1,427 7 View

Computational Chemistry on Organic Molecules

I'm interesterd in quantum chemistry,

04 April 2011 7,510 4 View