Electron Density

A versatile program for the topological analysis of scalar fields in crystals and molecules, including electron density, ELF, and non-covalent interaction index. Developed by Alberto Otero-de-la-Roza with contributions from the QTCOVI group.

We use and develop the mathematical framework of Quantum Chemical Topology (QCT), including the Quantum Theory of Atoms in Molecules (QTAIM), to analyse electron densities and provide chemically meaningful partitioning of molecular properties.