The most efficacious one-electron bases for determining and representing correlated molecular electronic wave functions. Unity in seemingly disparate electron correlation methods

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Abstract
Coefficient matrices and associated operator matrices are being used increasingly in various large-scale correlation methods. These matrices are used to find and represent the wave function directly in terms of one-electron basis functions. They eliminate serious redundancies in computation and provide for the use of different sets of nonorthogonal external orbitals to improve convergence. These features are shown to be independent of the choice of a one-electron basis, and illustrative calculations are presented for N2H2, HCN, and HNC.

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