Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
Abstract
The IQA energy decomposition analysis at the CASPT2 level of theory allows to obtain chemical insight about multiconfigurational processes.
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.