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

Masayuki Toyoda; Taisuke Ozaki

doi:10.1063/1.3082269

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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LIBERI: Library for numerical evaluation of electron-repulsion integrals

Computer Physics Communications ◽

10.1016/j.cpc.2010.03.019 ◽

2010 ◽

Vol 181 (8) ◽

pp. 1455-1463 ◽

Cited By ~ 4

Author(s):

Masayuki Toyoda ◽

Taisuke Ozaki

Keyword(s):

Numerical Evaluation ◽

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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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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Comment on one‐center electron repulsion integrals

The Journal of Chemical Physics ◽

10.1063/1.1679126 ◽

1973 ◽

Vol 58 (11) ◽

pp. 5190-5190 ◽

Cited By ~ 1

Author(s):

R. J. Boyd

Keyword(s):

Electron Repulsion ◽

Electron Repulsion Integrals

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Analytical evaluation of three‐ and four‐center electron‐repulsion integrals for Slater‐type orbitals

The Journal of Chemical Physics ◽

10.1063/1.436488 ◽

1978 ◽

Vol 69 (11) ◽

pp. 4990-4994 ◽

Cited By ~ 59

Author(s):

I. I. Guseinov

Keyword(s):

Slater Type Orbitals ◽

Analytical Evaluation ◽

Slater Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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