VALENCE-SPECIFIC OPEN-SHELL COUPLED-CLUSTER APPROACH USING A COMMON VACUUM - AN APPLICATION TO DOUBLET ELECTRONIC STATESстатья
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Дата последнего поиска статьи во внешних источниках: 3 октября 2014 г.
Аннотация:We propose a simple valence-specific formulation of open-shell coupled-cluster theory using a single-exponential Ansatz for the wave operator. Formally resembling the well-known Fock space coupled-cluster approach, our method is easy to implement and free from spin contamination, but avoids the necessity to generate the cluster amplitudes hierarchically, starting from the zero-valence problem. Illustrative applications to the low-lying doublet electronic states of the F atom and the OH molecule are reported.