Loïc P. Mangin

2 Questions 1 Answers 0 Followers

Questions related from Loïc P. Mangin

How to perform stable=opt during the geometry optimization process in Gaussian?

I am running a relaxed PES scan of a bond dissociation with Gaussian. Is there anyway to test the stability of the wavefunction (and optimize the wfn) at each step of the geometry optimization? Or...

09 July 2020 9,761 1 View

Why do frequency calculations with Restricted Open Shell DFT methods produce multiple SCF calculations?

I am optimizing a doublet species on Gaussian using ROm06L. The optimization converges quickly, but the frequency calculation seems to perform many SCF calculations, which I never observed with...

10 February 2020 2,306 2 View