Two-electron integrations in the Quantum
Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
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A. Martín Pendás; E. Francisco; M. A. Blanco
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Article
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2005
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John Wiley and Sons
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English
⚖ 119 KB
## 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 o