Multicenter integrals of spherical Laguerre Gaussian orbitals by generalized spherical gradient operators

1998 ◽  
Vol 108 (13) ◽  
pp. 5230-5242 ◽  
Author(s):  
Lue-yung Chow Chiu ◽  
Mohammad Moharerrzadeh
Keyword(s):  
Multicenter Integrals ◽  
Gaussian Orbitals

Structural-energy calculations based on norm-conserving pseudopotentials and localized Gaussian orbitals

1981 ◽  
Vol 24 (8) ◽  
pp. 4745-4752 ◽  
Author(s):  
G. B. Bachelet ◽  
H. S. Greenside ◽  
G. A. Baraff ◽  
M. Schlüter
Keyword(s):  
Energy Calculations ◽  
Gaussian Orbitals

EVALUATION OF ONE- AND TWO-ELECTRON MULTICENTER INTEGRALS OF YUKAWA-LIKE SCREENED CENTRAL AND NONCENTRAL INTERACTION POTENTIALS OVER SLATER ORBITALS USING ADDITION THEOREMS

2005 ◽  
Vol 16 (06) ◽  
pp. 837-842 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Numerical Stability ◽  
Slater Type Orbitals ◽  
Overlap Integrals ◽  
Slater Type ◽  
Interaction Potentials ◽  
Multicenter Integrals ◽  
Expansion Formulae ◽  
Slater Orbitals ◽  
Exponential Type Orbitals ◽  
The One

By the use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETOs, where α =1, 0, -1, -2, …), the series expansion formulae are established for the one- and two-electron multicenter integrals of arbitrary Yukawa-like screened central and noncentral interaction potentials (YSCPs and YSNCPs) in terms of two- and three-center overlap integrals of three Slater type orbitals (STOs). The convergence of the series is tested by the concrete cases of parameters. The formulae given in this study for the evaluation of one- and two-electron multicenter integrals of YSCPs and YSNCPs show good rate of convergence and numerical stability.

scholarly journals Distributed Gaussian orbitals for molecular calculations: application to simple systems

2019 ◽  
Vol 118 (4) ◽  
pp. 1615646
Author(s):  
Stefano Battaglia ◽  
David Bouet ◽  
Alexis Lecoq ◽  
Stefano Evangelisti ◽  
Noelia Faginas-Lago ◽  
...  
Keyword(s):  
Gaussian Orbitals ◽  
Simple Systems ◽  
Molecular Calculations
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