Questions tagged [atoms-in-molecules]

Questions about QTAIM (Quantum Theory of Atoms in Molecules).

1 question with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
11
votes
0answers
234 views

Interpreting electron localization function (ELF) results

Studying the interaction of a boron-nitride nanostructure with lead, we calculated the wave function using Gaussian software (single point energy with basis-set mix 6-311G++/lanl2dz and hseh1pbe ...