Narayanan Puthillathu

Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals

Abstract Energy decomposition analysis (EDA) can provide insight into noncovalent interactions, even though the individual energy components (electrostatics, Pauli repulsion, polarization, dispersion, etc.) are not uniquely defined within quantum mechanics. The present work exami...