Authors
Gustavo E Scuseria, Andrew C Scheiner, Timothy J Lee, Julia E Rice, Henry F Schaefer III
Publication date
1987/3/1
Journal
The Journal of chemical physics
Volume
86
Issue
5
Pages
2881-2890
Publisher
American Institute of Physics
Description
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).
Total citations
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