Nidhi Awasthi

3 Questions 2 Answers 0 Followers

Questions related from Nidhi Awasthi

Error "The chosen relativistic option is not implemented for GIAO calculations!" in ORCA?

I just start to use ORCA. I have done some optimization calculations. Now I am trying to do paramagnetic NMR of Fe porphyrin dimer. But it is showing the error "The chosen relativistic option is...

24 October 2024 1,738 0 View

How to resolve the gaussian error "Failed to open execfile"?

I am working on diheme with using basis set 6-31g** for C, N, O and LAN2DZ for Fe and Ni. When I submitted the job, it stopped by showing the error " Failed to open execfile". Anyone please help...

04 July 2023 7,626 1 View

Currently I started to learn MD simulations of various drugs with CYP 450. Please anybody help which software is more convenient Desmond or GROMACAS?

26 April 2022 8,067 4 View