Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space

Literature Information

Publication Date 2010-12-20
DOI 10.1039/C0CP02154G
Impact Factor 3.676
Authors

Joshua W. Hollett, Peter M. W. Gill


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Abstract

The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of Dot and Posmom intracule integrals in Fourier space. We use these RRs to show explicitly how to construct Position, Momentum, Omega, Dot and Posmom intracule integrals recursively.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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