期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 26, 期 4, 页码 344-351出版社
WILEY
DOI: 10.1002/jcc.20173
关键词
Quantum Theory of Atoms in Molecules; two-electron basin integrations; second-order density matrix; energetic decomposition; theory of the chemical bond
A recent method proposed to compute two-electron integrals over arbitrary regions of space [Martin Pendas, A. et al., J Chem Phys 2004, 120, 4581] is extended to deal with correlated wave functions. To that end, we use a monadic factorization of the second-order reduced density matrix originally proposed by E. R. Davidson [Chem Phys Lett 1995, 246, 209] that achieves a full separation of the interelectronic components into one-electron terms. The final computational effort is equivalent to that found in the integration of a one determinant wave function with as many orbitals as occupied functions in the correlated expansion. Similar strategies to extract the exchange and self-interaction contributions from the two-electron repulsion are also discussed, and several numerical results obtained in a few test systems are summarized. (C) 2005 Wiley Periodicals, Inc.
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