Sasthi Mandal

3 Questions 5 Answers 0 Followers

Questions related from Sasthi Mandal

SCF error. SCF has not converged. Gradients and post-SCF results would be GARBAGE!!

Hi there, I am running a job of ZnO with some ligands in gaussian 16. After running for 5 minutes the error comes that is SCF has not converged. scf error. If anyone help me out of the problem...

01 January 1970 4,179 6 View

How to identify the atoms causing the vibrations of a given frequency?

Hi everyone, I have a frequency log file from gaussian. I see the frequency inside the file. Is it possible to determine the involving atoms which causes the vibration of that particular...

01 January 1970 4,570 2 View

MD simulation of ZnO

I have seen many literature on MD simulation of ZnO that they have used only lennard-jones or Buckingham potential but not taken any bonded interaction. Could you please explain how the bonded...

01 January 1970 718 2 View