Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach
Abstract
We put forward a partition of the electronic energyEof semiempirical methods based on topological wavefunction analysis. This division ofEleads to valuable physical insights of complex systems.
Type
Publication
Physical Chemistry Chemical Physics
Evelio Francisco Miguélez
Associate Professor
Associate Professor of Physical Chemistry at the University of Oviedo. Expert in the development and application of quantum chemical topology methods, IQA analysis, and electron correlation descriptors.