Pavel Shelyganov

2 Questions 1 Answers 0 Followers

Questions related from Pavel Shelyganov

Why does the energy of the (F)4T1g is 0.6Δoct(-x) (and not 0.8Δoct(-x))?

Hi, as a synthetic chemist, I decided to look into basics of UV spectroscopy. The thing I got stuck with is the enrrgy of a specific transition (for d3 octahedral ion - due to Td-Oh and...

22 January 2025 3,920 1 View

(How) can I retrieve frequencies of the intermediate optimization steps from Gaussian calculations with the opt=calcall option?

I perform some DFT calculations for transitional metal complexes which presumably have quite a flat hypersurface near the minimum. Therefore I'm struggling with getting rid of one (or sometimes...

07 February 2023 1,721 1 View