Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
- 10 January 2005
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 26 (4), 344-351
- https://doi.org/10.1002/jcc.20173
Abstract
A recent method proposed to compute two-electron integrals over arbitrary regions of space [Martín Pendás, 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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 344–351, 2005Keywords
Funding Information
- MCYT (BQU2003-06553)
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