Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

Masao Hayami, Junji Seino, Hiromi Nakai

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

An efficient algorithm for the rapid evaluation of electron repulsion integrals is proposed. The present method, denoted by accompanying coordinate expansion and transferred recurrence relation (ACE-TRR), is constructed using a transfer relation scheme based on the accompanying coordinate expansion and recurrence relation method. Furthermore, the ACE-TRR algorithm is extended for the general-contraction basis sets. Numerical assessments clarify the efficiency of the ACE-TRR method for the systems including heavy elements, whose orbitals have long contractions and high angular momenta, such as f- and g-orbitals.

Original languageEnglish
Article number204110
JournalJournal of Chemical Physics
Volume142
Issue number20
DOIs
Publication statusPublished - 2015 May 28

Fingerprint

Angular momentum
contraction
angular momentum
expansion
Electrons
electrons
orbitals
heavy elements
evaluation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{abf50b3b6e7d4dd0bc9414b710c6e81c,
title = "Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions",
abstract = "An efficient algorithm for the rapid evaluation of electron repulsion integrals is proposed. The present method, denoted by accompanying coordinate expansion and transferred recurrence relation (ACE-TRR), is constructed using a transfer relation scheme based on the accompanying coordinate expansion and recurrence relation method. Furthermore, the ACE-TRR algorithm is extended for the general-contraction basis sets. Numerical assessments clarify the efficiency of the ACE-TRR method for the systems including heavy elements, whose orbitals have long contractions and high angular momenta, such as f- and g-orbitals.",
author = "Masao Hayami and Junji Seino and Hiromi Nakai",
year = "2015",
month = "5",
day = "28",
doi = "10.1063/1.4921541",
language = "English",
volume = "142",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

AU - Hayami, Masao

AU - Seino, Junji

AU - Nakai, Hiromi

PY - 2015/5/28

Y1 - 2015/5/28

N2 - An efficient algorithm for the rapid evaluation of electron repulsion integrals is proposed. The present method, denoted by accompanying coordinate expansion and transferred recurrence relation (ACE-TRR), is constructed using a transfer relation scheme based on the accompanying coordinate expansion and recurrence relation method. Furthermore, the ACE-TRR algorithm is extended for the general-contraction basis sets. Numerical assessments clarify the efficiency of the ACE-TRR method for the systems including heavy elements, whose orbitals have long contractions and high angular momenta, such as f- and g-orbitals.

AB - An efficient algorithm for the rapid evaluation of electron repulsion integrals is proposed. The present method, denoted by accompanying coordinate expansion and transferred recurrence relation (ACE-TRR), is constructed using a transfer relation scheme based on the accompanying coordinate expansion and recurrence relation method. Furthermore, the ACE-TRR algorithm is extended for the general-contraction basis sets. Numerical assessments clarify the efficiency of the ACE-TRR method for the systems including heavy elements, whose orbitals have long contractions and high angular momenta, such as f- and g-orbitals.

UR - http://www.scopus.com/inward/record.url?scp=84930682230&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84930682230&partnerID=8YFLogxK

U2 - 10.1063/1.4921541

DO - 10.1063/1.4921541

M3 - Article

VL - 142

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

M1 - 204110

ER -