Loïc P. Mangin

3 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 9,777 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 2,323 2 View

Drying solid phenol

I have phenol that's not been stored under inert atmosphere, but I need to have it dry for my experiments but don't know how to (recrystallization, liq/liq extraction, heating over 100°C) ? Does...

23 August 2014 4,597 3 View