New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme

Takeshi Yanai, Kazuhiro Ishida, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

An algorithm for computing electron repulsion integrals (ERIs) oriented to the general contraction scheme is presented. The accompanying coordinate expansion (ACE) method of Ishida is utilized to derive an efficient algorithm. The performance estimated with the floating-point operation (FLOP) count is about N2 times and more as efficient as the conventional algorithm for the segmented contraction scheme, where N indicates the number of contracted Gaussian-type orbitals (GTOs) contained in a set of generally contracted GTOs. The efficiency is also confirmed by using a realistic molecular system, the benzene molecule, with C:14s9p/3s2p, H:8s4p/2s1p, and C:14s9p/6s5p, H:8s4p/4s3p basis sets. The measured central processing unit (CPU) time is in good agreement with the FLOP count estimation.

Original languageEnglish
Pages (from-to)396-406
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume76
Issue number3
DOIs
Publication statusPublished - Jan 20 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme'. Together they form a unique fingerprint.

Cite this