A. M. Verma

3 Questions 8 Answers 0 Followers

Questions related from A. M. Verma

Can imaginary frequency of 5-10 cm-1 be assumed as minimum?

Dear all Sometimes in opt+freq calculation, the structure gives 5-10 cm-1 of imaginary frequency regardless of no. of the minimum search operation. So in this case can we assume 5-10 cm-1 of...

03 April 2016 259 8 View

Should ZPVE also be added in the result of SPE?

Dear all, I got confused. I have optimized the geometry and calculated the SPE also on the optimized geometry. I think it's right (correct me if I'm wrong. I'm beginner). I saw one paper in...

12 January 2016 9,861 6 View

CCSD(T) theory for SPE calculation is taking much time, what should I do?

Dear all I have to calculate SPEs for some (25-30 molecules of max 15 atoms of 60-65 electrons in one molecule) molecules and applied CCSD(T)/6-311+g(3df, 2p) theory to do that but it is taking a...

06 November 2015 7,348 7 View