Mohammadreza Sharghi

3 Questions 12 Answers 0 Followers

Questions related from Mohammadreza Sharghi

What would be a good functional/basis set to start azobenezne structure optimization with?

I want to optimize the azobenzene structure, but I'm not sure which functional/basis set to use. This molecule has 24 atoms, 12 carbons, 10 hydrogens, and two nitrogen atoms. Is B3LYP/6-31G*...

21 April 2023 4,135 3 View

Gaussian error with optimization calculation ?

Dear colleagues, I'm trying to do an excited state relaxation calculation and I'm getting this error: The step requested is out of bounds IStep = 145 but MinStp = 1 and MaxStp = 144 Does anyone...

17 December 2022 5,618 1 View

Help with normal mode calculations in Amber?

I want to run normal mode calculations in Amber16, but it seems amber is not able to find the necessary program. This is the actual error message: MMPBSA_Error: Could not find necessary program...

19 May 2022 7,123 3 View