An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios
1991 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 185, no 5-6, 562-568 p.Article in journal (Refereed) Published
The tree search problem is considered for optimizing the horizontal recurrence relation step, which is a three-dimensional recurrence relation used in generating two-electron integrals. By eliminating redundant work, it is possible to achieve 13%, 25%, 38% and 44% savings in floating point operations and 21%, 34%, 46% and 53% reductions in memory requirements for the (ff\textbackslashff), (gg\textbackslashgg), (hh\textbackslashhh) and (ii\textbackslashii) cases, respectively. These savings and reductions will lead to quite efficient two-electron integral and derivative programs when high angular momentum functions are included.
Place, publisher, year, edition, pages
1991. Vol. 185, no 5-6, 562-568 p.
IdentifiersURN: urn:nbn:se:uu:diva-143948DOI: 10.1016/0009-2614(91)80260-5OAI: oai:DiVA.org:uu-143948DiVA: diva2:394316