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

Computational Chemistry, Gaussian, NMR, Theoretical Chemistry, Tricks, White papers

Calculating NMR shifts – Short and Long Ways

September 20, 2018 — 4 Comments