S. Max Bessey

3 Questions 1 Answers 0 Followers

Questions related from S. Max Bessey

Is there a way to run an optimization for an asymmetrically-charged symmetrical molecule?

I am investigating disulfide radicals of the type in Hall et al (2014) doi:10.1021/ja500087m, and I am having trouble rationalizing the results I am getting in the optimizations using Gaussian....

29 July 2023 2,033 1 View

Can Gaussian run a stability calculation on ROHF?

I am doing studies on disulfide radicals, which means I end up with one unpaired electron. If I run a restricted-open stability calculation Gaussian crashes every time, with an error in Link914....

28 April 2023 6,502 5 View

Gaussian calculation of ruthenium complex--ligands get pulled all the way into center?

I have no clue what is doing this. I am running DFT/B3LYP/GenECP, with 6-31G** for the main group elements and SDD for the Ru. I tried it before with LanL2DZ for Ru but this same thing happened,...

19 February 2016 6,075 3 View