The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CSID) results

A single and double excitation coupled cluster (CCSD) method restricted to closed-shell single configuration reference functions is described in explicit detail. Some significant simplifications resulting from the restriction to closed-shell systems are exploited to achieve maximum computational eff...

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Bibliographic Details
Published in:The Journal of chemical physics 1987-03, Vol.86 (5), p.2881-2890
Main Authors: SCUSERIA, G. E, SCHEINER, A. C, LEE, T. J, RICE, J. E, SCHAEFER, H. F. III
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:A single and double excitation coupled cluster (CCSD) method restricted to closed-shell single configuration reference functions is described in explicit detail. Some significant simplifications resulting from the restriction to closed-shell systems are exploited to achieve maximum computational efficiency. Comparisons for energetic results and computational requirements are made with the single and double excitation configuration interaction (CISD) method. The specific molecules considered include N2, H2O, H3O+, H5O+2, HSOH, and s-tetrazine (C2N4H2).
ISSN:0021-9606
1089-7690
DOI:10.1063/1.452039