Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals

Michel Caffarel

doi:10.1063/1.5114703

Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals

The Journal of Chemical Physics ◽

10.1063/1.5114703 ◽

2019 ◽

Vol 151 (6) ◽

pp. 064101

Author(s):

Michel Caffarel

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Slater Type Orbitals ◽

Slater Type ◽

Full Configuration Interaction ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Configuration Interaction Calculations

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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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Computation of molecular integrals over Slater-type orbitals. V. Calculation of multicenter electron-repulsion integrals using auxiliary functions

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00499-6 ◽

2000 ◽

Vol 528 (1-3) ◽

pp. 245-253 ◽

Cited By ~ 7

Author(s):

I.I. Guseinov ◽

B.A. Mamedov

Keyword(s):

Slater Type Orbitals ◽

Slater Type ◽

Auxiliary Functions ◽

Electron Repulsion ◽

Molecular Integrals ◽

Electron Repulsion Integrals

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Analytic Löwdin alpha-function method for two-center electron-repulsion integrals over slater-type orbitals

Journal of Computational Chemistry ◽

10.1002/jcc.540121008 ◽

1991 ◽

Vol 12 (10) ◽

pp. 1217-1222 ◽

Cited By ~ 39

Author(s):

Herbert W. Jones

Keyword(s):

Function Method ◽

Slater Type Orbitals ◽

Slater Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Alpha Function

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Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0341-2 ◽

2002 ◽

Vol 108 (1) ◽

pp. 21-26 ◽

Cited By ~ 26

Author(s):

I. I. Guseinov ◽

B. A. Mamedov

Keyword(s):

Slater Type Orbitals ◽

Addition Theorems ◽

Slater Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Nuclear Attraction

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Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-Type Orbitals

ETO Multicenter Molecular Integrals ◽

10.1007/978-94-009-7921-5_16 ◽

1982 ◽

pp. 171-176

Author(s):

I. I. Guseinov

Keyword(s):

Slater Type Orbitals ◽

Slater Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations

The Journal of Chemical Physics ◽

10.1063/1.2965529 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064103 ◽

Cited By ~ 32

Author(s):

W. Győrffy ◽

R. J. Bartlett ◽

J. C. Greer

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Electronic Spectra ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

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Evaluation of multicenter electron-repulsion integrals over slater-type orbitals

International Journal of Quantum Chemistry ◽

10.1002/qua.560280814 ◽

2009 ◽

Vol 28 (S19) ◽

pp. 149-155

Author(s):

I. I. Guseinov

Keyword(s):

Slater Type Orbitals ◽

Slater Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Multicenter Integrals in Quantum Mechanics. II. Evaluation of Electron‐Repulsion Integrals for Slater‐Type Orbitals

The Journal of Chemical Physics ◽

10.1063/1.1727293 ◽

1966 ◽

Vol 45 (1) ◽

pp. 116-123 ◽

Cited By ~ 57

Author(s):

F. E. Harris ◽

H. H. Michels

Keyword(s):

Quantum Mechanics ◽

Slater Type Orbitals ◽

Slater Type ◽

Multicenter Integrals ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00285-7 ◽

2000 ◽

Vol 503 (3) ◽

pp. 179-188 ◽

Cited By ~ 7

Author(s):

I.I. Guseinov ◽

B.A. Mamedov ◽

R. Aydin

Keyword(s):

Recurrence Relations ◽

Slater Type Orbitals ◽

Overlap Integrals ◽

Slater Type ◽

Electron Repulsion ◽

Molecular Integrals ◽

Electron Repulsion Integrals

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Expansion of Slater-type orbitals about a displaced center and the evaluation of multicenter electron-repulsion integrals

Physical Review A ◽

10.1103/physreva.31.2851 ◽

1985 ◽

Vol 31 (5) ◽

pp. 2851-2853 ◽

Cited By ~ 69

Author(s):

I. I. Guseinov

Keyword(s):

Slater Type Orbitals ◽

Slater Type ◽

Electron Repulsion ◽

Electron Repulsion Integrals

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