General formula evaluation of the electron‐repulsion integrals and the first and second integral derivatives over Gaussian‐type orbitals

Kazuhiro Ishida

doi:10.1063/1.461688

General formula evaluation of the electron‐repulsion integrals and the first and second integral derivatives over Gaussian‐type orbitals

The Journal of Chemical Physics ◽

10.1063/1.461688 ◽

1991 ◽

Vol 95 (7) ◽

pp. 5198-5205 ◽

Cited By ~ 11

Author(s):

Kazuhiro Ishida

Keyword(s):

General Formula ◽

Gaussian Type ◽

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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An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions

The Journal of Chemical Physics ◽

10.1063/1.4769730 ◽

2012 ◽

Vol 137 (23) ◽

pp. 234105 ◽

Cited By ~ 7

Author(s):

Jaime Axel Rosal Sandberg ◽

Zilvinas Rinkevicius

Keyword(s):

Basis Functions ◽

Gaussian Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors

The Journal of Chemical Physics ◽

10.1063/1.1479351 ◽

2002 ◽

Vol 116 (23) ◽

pp. 10122-10128 ◽

Cited By ~ 45

Author(s):

Takeshi Yanai ◽

Takahito Nakajima ◽

Yasuyuki Ishikawa ◽

Kimihiko Hirao

Keyword(s):

Efficient Algorithm ◽

Gaussian Type ◽

Electron Repulsion ◽

Highly Efficient ◽

Electron Repulsion Integrals

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General formula evaluation of the electron‐repulsion integral (ERI) and its derivatives over Gaussian‐type orbitals. II. ERI evaluation improved

The Journal of Chemical Physics ◽

10.1063/1.464196 ◽

1993 ◽

Vol 98 (3) ◽

pp. 2176-2181 ◽

Cited By ~ 19

Author(s):

Kazuhiro Ishida

Keyword(s):

General Formula ◽

Electron Repulsion Integral ◽

Gaussian Type ◽

Electron Repulsion

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An efficient algorithm for electron repulsion integrals over contracted Gaussian-type functions

Chemical Physics Letters ◽

10.1016/0009-2614(93)85195-t ◽

1993 ◽

Vol 211 (2-3) ◽

pp. 259-264 ◽

Cited By ~ 23

Author(s):

Seiichiro Ten-no

Keyword(s):

Efficient Algorithm ◽

Gaussian Type ◽

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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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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