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Fragment analysis of molecular electronic energies. I. Theory
A molecular system is partitioned into fragments. Within the context of extended geminal models, it is shown that the total electronic energy can be written as a sum of intra- and interfragment energi...
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Accurate STF HF wave functions from B to Ca and accurate STF HF wave functions for N2 and P2
Accurate Slater type function (STF) Hartree–Fock (HF) wave functions are calculated from B to Ca. The STF's have a form of rne−r and power (n) of r is carefully chosen. The total atomic en...

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

J. Chem. Phys. 86, 2881 (1987); doi:10.1063/1.452039

Issue Date: 1 March 1987

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Gustavo E. Scuseria, Andrew C. Scheiner, Timothy J. Lee, Julia E. Rice, and Henry F. Schaefer III
Department of Chemistry, University of California, Berkeley, California 94720
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<sup> + </sup><sub>2</sub>, HSOH, and s-tetrazine (C2N4H2). The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 19 August 1986; accepted 25 November 1986
Permalink: http://link.aip.org/link/?JCPSA6/86/2881/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1987

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0021-9606 (print)   1089-7690 (online)
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