Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions


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… (More)
DOI: 10.1002/jcc.20173

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