Recurrence relations for four-electron integrals over Gaussian basis functions

Giuseppe M. J. Barca; Pierre-François Loos

doi:10.1016/bs.aiq.2017.03.004

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arXiv · 1703.00846

Recurrence relations for four-electron integrals over Gaussian basis functions

Giuseppe M. J. Barca·Pierre-François Loos

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Abstract

In the spirit of the Head-Gordon-Pople algorithm, we report vertical, transfer and horizontal recurrence relations for the efficient and accurate computation of four-electron integrals over Gaussian basis functions. Our recursive approach is a generalization of our algorithm for three-electron integrals [J.~Chem.~Theory Comput.~12, 1735 (2016)]. The RRs derived in the present study can be applied to a general class of multiplicative four-electron operators. In particular, we consider various types of four-electron integrals that may arise in explicitly-correlated F12 methods.

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Giuseppe M. J. Barca, Pierre-François Loos. 2017-03-02. Recurrence relations for four-electron integrals over Gaussian basis functions. https://doi.org/10.1016/bs.aiq.2017.03.004

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