Partition of electronic excitation energies: the IQA/EOM-CCSD method
Abstract
We put together equation of motion coupled cluster theory and the interacting quantum atoms electronic energy partition to determine how an absorbed photon changes atomic energies as well as covalent and noncovalent interactions within a molecule or molecular cluster.
Type
Publication
Physical Chemistry Chemical Physics
Aurora Costales Castro
Associate Professor
Associate Professor of Physical Chemistry at the University of Oviedo. Her research applies quantum chemical topology to study chemical bonding in solids, clusters, and molecular systems.
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.