Two-Electron Integrals over Gaussian Geminals.
The evaluation of contracted two-electron integrals over a Gaussian geminal operator is pivotal to diverse quantum chemistry methods. In this article, using the unique factorization properties and the sparsity of these integrals, a novel, near-optimal computation algorithm is presented. Our method employs a combination of recently developed upper bounds, recurrence relations in the spirit of the Head-Gordon-Pople approach, and late- and early-contraction paths in the PRISM style. A detailed study of the FLOP (floating-point operations) cost reveals that the new algorithm is computationally much cheaper than any other previous scheme.
Research School of Chemistry, Australian National University , ACT 2601, Australia.
Giuseppe M J
GM
Barca
Research School of Chemistry, Australian National University , ACT 2601, Australia.
Peter M W
PM
Gill