Abstract
In the vast majority of many-body perturbation theory and coupled-cluster method (MBPT/CCM) calculations, the self-consistent field (SCF) wavefunction is employed as the zeroth-order wave-function, and its associated canonical orbitals as the molecular orbital basis. The recent development of the coupled-cluster singles and doubles (CCSD) formalism provides an opportunity to explore alternative reference function and orbital choices, on a consistent basis. Here we examine, specifically, sets of orbitals that are more “localized” than the SCF orbitals. In particular, the bonding orbitals are selected to resemble traditional chemical bonds. CCSD calculations in the localized basis on methane employing a better than double-zeta basis set are performed and compared with conventional SCF basis results.
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