The Journal of Chemical Physics

A tensor formulation of many-electron theory in a nonorthogonal single-particle basis

Martin Head‐Gordon, Paul E. Maslen, Christopher A. White

Published Jan 8, 1998• 161 citations

Abstract

We apply tensor methods to formulate theories of electron correlation in nonorthogonal basis sets. The resulting equations are manifestly invariant to nonorthogonal basis transformations, between functions spanning either the occupied or virtual subspaces of the one-particle Hilbert space. The tensor approach is readily employed in either first or second quantization. As examples, second-order Mo/ller–Plesset perturbation theory, and coupled cluster theory with single and double substitutions, including noniterative triples, are recast using the tensor formalism. This gives equations which are invariant to larger classes of transformations than existing expressions. Procedures for truncating these equations are discussed.

DOI: 10.1063/1.475423

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