We discuss an intra- and interatomic partition of the electron correlation energy (E ) within the interacting quantum atoms (IQA) approach at the accurate coupled cluster level with single, double, and estimated triple excitations (CCSDT(T)). This division offers a privileged window into the spatial localization of this component of the molecular energy. We show that the total molecular E is dominated by the intra-atomic or intra-fragment terms and that interatomic contributions change smoothly from short- to long-range correlation (dispersion). The sign of these interatomic correlation terms differentiate between (i) mainly covalent or (ii) mainly ionic or nonbonded interactions. We propose that this feature may be used to define and examine intramolecular dispersion terms.
The Cover Feature illustrates the effects of electron correlation(EC) on intra‐ and intermolecular interactions in covalent and ionic species as well as van der Waals clusters. Overall, EC results in stabilization of atoms and monomers along with the occurrence of non‐negligible intramonomer dispersion energy (artwork by Dr. Víctor Duarte). More information can be found in the Full Paper by J. L. Casalz‐Sainz et al. on page 3553 in Issue 24, 2017 (DOI: 10.1002/cphc.201700940).
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