Meriem Nassar

3 Questions 1 Answers 0 Followers

Questions related from Meriem Nassar

Hi, what is the difference between spin orbit coupling and relativistic effects!?

DFT calculations are performed for oxo-cluster of transition metal which contain heavy atoms, I would like to know which one I have to take on consideration the spin orbit coupling or relativistic...

11 November 2020 2,400 4 View

How can I fix the connvergence error!?

opt freq gaussian calculation is performed, I got normal termination , however, the structure has nottotaly converged. because I had no convergence in Maximum Displacement! how can I solve this...

07 September 2020 4,462 3 View

Hi, Iwould like to know the difference between B3lyp and Wb97xd?

which one of them is good for metal oxide complexes?

14 April 2020 5,690 1 View