Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation.
作者： Tatiana Korona
DOI: 10.1021/CT900232J
关键词: Formalism (philosophy of mathematics) 、 Correlation 、 Density fitting 、 Coupled cluster 、 Atomic physics 、 Monomer 、 Interaction energy 、 Chemistry 、 Electronic correlation 、 Molecule
摘要: A new formulation of the second-order exchange-dispersion energy symmetry-adapted perturbation theory is presented. The proposed approach allows to study − for first time many-electron monomers effect intramonomer electron correlation on this correction. In formalism expressed in terms properties interacting molecules, such as dynamic density-matrix susceptibilities and one-electron reduced density matrices. resulting formula has been used obtain main (noncumulant) part described by coupled cluster limited single double excitations. fitting applied order reduce computational effort obtaining susceptibilities. compared with other available values interaction component, obtained treated level H...
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