Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study

• Published in: Journal of Chemical Theory and Computation
• Main Authors: Altun, A., Neese, F., Bistoni, G.
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2019
• Subjects: Hartree; Orca
• Online Access: http://hdl.handle.net/21.11116/0000-0003-84DF-D

The development of post-Hartree–Fock (post-HF) energy decomposition schemes that are able to decompose the HF and correlation components of the interaction energy into chemically meaningful contributions is a very active field of research. One of the challenges is to provide a clear-cut quantificati...