Chemistry, Computational Chemistry, DFT, Excited State, Fukui, Gaussian, NBO, Photochemistry, TD-DFT, Theoretical Chemistry, Tricks, White papers

Population Analysis in the Excited State with Gaussian

September 6, 2022 — 0 Comments

Computational Chemistry, DFT, Fukui, TD-DFT, Theoretical Chemistry, White papers

The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?

September 27, 2018 — 14 Comments

Coding, Computational Chemistry, DFT, Fukui, Gaussian, NBO, NBO, White papers

Python scripts for calculating Fukui Indexes

December 20, 2017 — 4 Comments