Soma Khanra

2 Questions 11 Answers 0 Followers

Questions related from Soma Khanra

Raman calculation of a large molecule ?

I was trying to do raman calculation from a peptide which has 320 atoms using gaussian calculation. I have used 3-21g basis , DFT method and B3LYP functional. I used avogadro to optimized it...

04 April 2016 2,972 4 View

Why am I not getting the correct point group when I am doing raman using dft calculation using gauss view?

I was trying to do Raman calculation using Gaussian 9 ( I have used DFT, B3LYP,6-31G basis and my molecule was Zinc pthalocyanine ) but I don't see the correct point group. Can anyone please help me?

01 January 2015 8,169 21 View