Abstract
AbstractThe coupled‐cluster single and double excitation model (CCSD) is applied to an energy path for the insertion of Be into H2 and compared to the full configuration interaction (FCI) and full valence–multiconfiguration self‐consistent field (FV–MCSCF) results. This model problem is a severe test of a single‐reference‐function correlated method since two configurations are heavily weighted in the FCI description. CCSD is demonstrated to describe the FCI results using a single reference function which, however, changes orbital characteristics along the sampling path. In this case CCSD gives excellent agreement with the FCI results.
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