Mathieu Morency

5 Questions 3 Answers 0 Followers

Questions related from Mathieu Morency

How to solve the basis set error warning on ghost atom in Gaussian16?

Hello everyone, I am trying to do a scan by using ghost atoms placed in the center of mass of two monomere. The thing is it seems that Gaussian want to define those ghost atom with a basis set...

10 June 2021 1,364 2 View

How to build an optimal computer for DFT calculation at a reasonable price?

I would like to build my computer from the beginning, part by part, in the purpose of DFT calculations and computational chemistry. I never did that and I'm kind of a noob in computer science. So...

23 April 2019 967 4 View

How to take an IRC calculation and add points to the actual completed calculation?

My IRC is completed, but I didn't ask for enough points. Does somebody knows if I can proceed to an additional IRC calculations in a way that those futur results will be added to the output file...

23 January 2019 9,197 0 View

How to separate succinimide from a bromination product when using NBS?

I did the bromination reaction with NBS as shown in the attached file. After purifying my product by flash chromatography the nmr 1H spectrum shows presence of succinimide including my product,...

10 July 2018 6,388 3 View

Wich level of theory should I use for an optimization on thioalkyne molecules?

I would like to fine a proper level of theory for chemical systems composed of thioalkyne moiety. My strategy is to perform several optimization and frequency calculations with different level of...

01 January 1970 3,375 1 View