Efficient computation of electron-repulsion integrals inab initio studies of polymeric systems

David H. Mosley; Joseph G. Fripiat; Beno�t Champagne; Jean-Marie Andr�

doi:10.1002/qua.560480871

Efficient computation of electron-repulsion integrals inab initio studies of polymeric systems

International Journal of Quantum Chemistry ◽

10.1002/qua.560480871 ◽

1993 ◽

Vol 48 (S27) ◽

pp. 793-806 ◽

Cited By ~ 9

Author(s):

David H. Mosley ◽

Joseph G. Fripiat ◽

Beno�t Champagne ◽

Jean-Marie Andr�

Keyword(s):

Efficient Computation ◽

Polymeric Systems ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions

The Journal of Chemical Physics ◽

10.1063/1.1336541 ◽

2001 ◽

Vol 114 (5) ◽

pp. 2067-2078 ◽

Cited By ~ 28

Author(s):

Michel Dupuis ◽

Antonio Marquez

Keyword(s):

Efficient Computation ◽

Gaussian Functions ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Efficient computation of two-electron - repulsion integrals and their nth-order derivatives using contracted Gaussian basis sets

The Journal of Physical Chemistry ◽

10.1021/j100377a031 ◽

1990 ◽

Vol 94 (14) ◽

pp. 5564-5572 ◽

Cited By ~ 70

Author(s):

Peter M. W. Gill ◽

Martin. Head-Gordon ◽

John A. Pople

Keyword(s):

Basis Sets ◽

Efficient Computation ◽

Gaussian Basis Sets ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Performance Evaluation of the Calculation Programs of Electron Repulsion Integrals

Journal of Computer Chemistry Japan ◽

10.2477/jccj.5.175 ◽

2006 ◽

Vol 5 (1) ◽

pp. 175-178

Author(s):

Yuichi INADOMI ◽

Shigeru OBARA ◽

Umpei NAGASHIMA

Keyword(s):

Performance Evaluation ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c02317 ◽

2021 ◽

Author(s):

Tianyuan Zhang ◽

Xiaolin Liu ◽

Edward F. Valeev ◽

Xiaosong Li

Keyword(s):

Cholesky Decomposition ◽

Electron Repulsion ◽

Operation Count ◽

Electron Repulsion Integrals

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Computation of electron repulsion integrals involving contracted Gaussian basis functions

Journal of Computational Physics ◽

10.1016/0021-9991(78)90001-3 ◽

1978 ◽

Vol 27 (2) ◽

pp. 161-168 ◽

Cited By ~ 146

Author(s):

John A Pople ◽

Warren J Hehre

Keyword(s):

Basis Functions ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Gaussian Basis Functions

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Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

The Journal of Chemical Physics ◽

10.1063/1.3082269 ◽

2009 ◽

Vol 130 (12) ◽

pp. 124114 ◽

Cited By ~ 11

Author(s):

Masayuki Toyoda ◽

Taisuke Ozaki

Keyword(s):

Numerical Evaluation ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Improvements in Algorithms for Two Electron Repulsion Integrals Evaluation in Gaussian Type Basis Sets

10.1063/1.2836226 ◽

2007 ◽

Author(s):

Marcin Makowski ◽

Theodore E. Simos ◽

George Maroulis

Keyword(s):

Basis Sets ◽

Gaussian Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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New algorithm for electron repulsion integrals oriented to the general contraction scheme

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:3<396::aid-qua8>3.0.co;2-a ◽

2000 ◽

Vol 76 (3) ◽

pp. 396-406 ◽

Cited By ~ 12

Author(s):

Takeshi Yanai ◽

Kazuhiro Ishida ◽

Haruyuki Nakano ◽

Kimihiko Hirao

Keyword(s):

Electron Repulsion ◽

General Contraction ◽

Contraction Scheme ◽

Electron Repulsion Integrals

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Some remarks on the semiempirical one-center electron repulsion integrals

International Journal of Quantum Chemistry ◽

10.1002/qua.560090107 ◽

1975 ◽

Vol 9 (1) ◽

pp. 51-65 ◽

Cited By ~ 1

Author(s):

Tosinobu Anno ◽

Hirohide Teruya

Keyword(s):

Electron Repulsion ◽

Electron Repulsion Integrals

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Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

The Journal of Chemical Physics ◽

10.1063/1.5100022 ◽

2019 ◽

Vol 151 (1) ◽

pp. 014110 ◽

Cited By ~ 4

Author(s):

Xintian Feng ◽

Evgeny Epifanovsky ◽

Jürgen Gauss ◽

Anna I. Krylov

Keyword(s):

Cholesky Decomposition ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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