Argenis Soutelo

2 Questions 4 Answers 0 Followers

Questions related from Argenis Soutelo

How can I implement in Gaussian the Grimme’s dispersion correction with Becke–Johnson Damping (D3-BJ)?

I want to perform an interaction study between the Fe cation of a hemo group and an organic molecule. To do this, I want to use Grimme's dispersion correction with Becke-Johnson Damping (D3-BJ) to...

11 December 2020 2,252 3 View

How can I use different function bases for different atoms in a Gaussian calculation?

I am optimizing a structure at the HF / 6-31G (df, p) level but since it contains an iodine atom and therefore I must use a second base of functions. I have tried the Gen keyword and an external...

18 March 2020 4,389 3 View