MULTICONFIGURATIONAL SPIN-ADAPTED SINGLE-REFERENCE COUPLED-CLUSTER FORMALISM

We exploit the unitary group formalism in formulating a multiconfigurational single-reference coupled cluster method for cases involving one or two electrons in open shells. The linear version of CCSD theory for the simple open shell case and for low lying singlet states of closed shell systems are considered in detail. The entire formalism is related to the unitary group based CISD method, and explicit expressions for size-extensivity corrections, leading to the L-CCSD formalism, are given. An illustrative example of the minimum basis set model of the BeH radical is also presented. (C) 1993 John Wiley & Sons, Inc.