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 ◽

Author(s):

John A Pople ◽

Warren J Hehre

Keyword(s):

Basis Functions ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Gaussian Basis Functions

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An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560360831 ◽

2009 ◽

Vol 36 (S23) ◽

pp. 269-280 ◽

Author(s):

Peter M. W. Gill ◽

Martin Head-Gordon ◽

John A. Pople

Keyword(s):

Efficient Algorithm ◽

Basis Functions ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Gaussian Basis Functions

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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 ◽

Author(s):

Jaime Axel Rosal Sandberg ◽

Zilvinas Rinkevicius

Keyword(s):

Basis Functions ◽

Gaussian Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)62:3<273::aid-qua5>3.0.co;2-t ◽

1997 ◽

Vol 62 (3) ◽

pp. 273-278 ◽

Author(s):

J. M. Ugalde ◽

C. Sarasola

Keyword(s):

Basis Functions ◽

Electron Repulsion ◽

Molecular Integrals ◽

Gaussian Basis Functions ◽

Nuclear Attraction

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Evaluation of electron repulsion integrals over gaussian lobe basis functions

Journal of Computational Physics ◽

10.1016/0021-9991(74)90048-5 ◽

1974 ◽

Vol 16 (4) ◽

pp. 391-395 ◽

Author(s):

Stephen T Elbert ◽

Ernest R Davidson

Keyword(s):

Basis Functions ◽

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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Modeling and Identifying Dynamic Derivatives of a Delta-Wing Aircraft Using Gaussian Basis Functions

AIAA Scitech 2021 Forum ◽

10.2514/6.2021-1425 ◽

2021 ◽

Author(s):

Daiki Kai ◽

Hiroki Sugiura ◽

Asei Tezuka

Keyword(s):

Basis Functions ◽

Gaussian Basis Functions ◽

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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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Adding electron-nuclear cusps to Gaussian basis functions for molecular quantum Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.76.115115 ◽

2007 ◽

Vol 76 (11) ◽

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Basis Functions ◽

Monte Carlo Calculations ◽

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 ◽

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):

Gaussian Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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