Recurrence relations for four-electron integrals over Gaussian basis functions
Chemical Physics
2018-05-31 v2 Other Condensed Matter
Strongly Correlated Electrons
Computational Physics
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.
Cite
@article{arxiv.1703.00846,
title = {Recurrence relations for four-electron integrals over Gaussian basis functions},
author = {Giuseppe M. J. Barca and Pierre-François Loos},
journal= {arXiv preprint arXiv:1703.00846},
year = {2018}
}
Comments
11 pages, 3 figures and 2 tables