nuclear attraction integral
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Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

Journal of Mathematical Chemistry ◽

10.1007/s10910-009-9601-x ◽

2009 ◽

Vol 47 (1) ◽

pp. 354-354

Author(s):

B. A. Mamedov ◽

E. Çopuroğlu

Keyword(s):

Charge Density ◽

Coordinate System ◽

Radial Function ◽

Slater Type Orbitals ◽

Slater Type ◽

Expansion Formulae ◽

Nuclear Attraction Integral ◽

Molecular Coordinate System ◽

Density Expansion ◽

Nuclear Attraction

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Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

Journal of Mathematical Chemistry ◽

10.1007/s10910-009-9577-6 ◽

2009 ◽

Vol 47 (1) ◽

pp. 345-353 ◽

Cited By ~ 3

Author(s):

B. A. Mamedov ◽

E. Çopuroğlu

Keyword(s):

Charge Density ◽

Coordinate System ◽

Radial Function ◽

Slater Type Orbitals ◽

Slater Type ◽

Expansion Formulae ◽

Nuclear Attraction Integral ◽

Molecular Coordinate System ◽

Density Expansion ◽

Nuclear Attraction

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Closed formulae for (1s|1s), Slater two-center integrals, using the three-center nuclear attraction integral program in spherical coordinates

International Journal of Quantum Chemistry ◽

10.1002/qua.20089 ◽

2004 ◽

Vol 100 (2) ◽

pp. 199-205 ◽

Cited By ~ 3

Author(s):

J. L. Jain ◽

H. W. Jones ◽

C. A. Weatherford ◽

P. E. Hoggan

Keyword(s):

Spherical Coordinates ◽

Nuclear Attraction Integral ◽

Nuclear Attraction

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Neglect of Diatomic Differential Overlap (NDDO) in Non-Empirical Quantum Chemical Orbital Theories

Zeitschrift für Naturforschung A ◽

10.1515/zna-1993-0713 ◽

1993 ◽

Vol 48 (7) ◽

pp. 819-828 ◽

Cited By ~ 6

Author(s):

Wolfhard Koch

Keyword(s):

Configuration Interaction ◽

Quantum Chemical ◽

Interaction Type ◽

Drastic Reduction ◽

Hartree Fock ◽

Electron Repulsion ◽

Nuclear Attraction Integral ◽

Nuclear Attraction

Abstract The possibility of a drastic reduction of electron repulsion and nuclear attraction integral evaluations occurring in non-empirical quantum chemical orbital methods of Hartree-Fock and configuration interaction type is discussed. Simplification schemes are proposed and examined in consideration of useful numerical applications.

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Use of Nuclear Attraction Integral Approximations in Molecular Quantum Mechanics

The Journal of Chemical Physics ◽

10.1063/1.1740327 ◽

1954 ◽

Vol 22 (7) ◽

pp. 1182-1188 ◽

Cited By ~ 21

Author(s):

Roland S. Barker ◽

Henry Eyring

Keyword(s):

Quantum Mechanics ◽

Nuclear Attraction Integral ◽

Molecular Quantum Mechanics ◽

Nuclear Attraction

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nuclear attraction integralRecently Published Documents

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Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

Closed formulae for (1s|1s), Slater two-center integrals, using the three-center nuclear attraction integral program in spherical coordinates

Neglect of Diatomic Differential Overlap (NDDO) in Non-Empirical Quantum Chemical Orbital Theories

Use of Nuclear Attraction Integral Approximations in Molecular Quantum Mechanics

nuclear attraction integral
Recently Published Documents