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- W2015298712 abstract "It is shown that invariant MO–CI schemes, approximate in the sense that they neglect part of the electron–electron interaction, can be derived in a systematic way from rigid ab initio methods. Two electron integrals over basis functions can be divided into independent groups on account of the number of centers over which they and the individual electron densities extend. Entire such groups can be neglected, retained as they are, or retained in space averaged form by contracting their corresponding products of density matrices. For irreducible tensors as basis functions, full contraction distinguishes integrals which have a vanishing space average up to 3p orbitals from integrals with a nonvanishing space average. The latter can be replaced by a set of four parameters, three of which are linearly dependent wherever the Coulomb and exchange terms are interdependent in the unified atom limit." @default.
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- W2015298712 modified "2023-09-23" @default.
- W2015298712 title "The contracted density product (CDP) concept as a new way to simplify molecular orbital calculations" @default.
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- W2015298712 doi "https://doi.org/10.1063/1.441837" @default.
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