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

• DOI: 10.1063/1.452039
• Publication Date: 2002-07-26T13:20:05Z
• Authors: Gustavo E. Scuseria; Andrew C. Scheiner; Timothy J. Lee; Julia E. Rice; Henry F. Schaefer
• Keywords: Coupled cluster; Open shell; Electronic correlation; Full configuration interaction

A single and double excitation coupled cluster (CCSD) method restricted to closed-shell configuration reference functions is described in explicit detail. Some significant simplifications resulting from the restriction systems are exploited achieve maximum computational efficiency. Comparisons for energetic results requirements made with interaction (CISD) method. The specific molecules considered include N2, H2O, H3O+, H5O+2, HSOH, s-tetrazine (C2N4H2).