Molecular integrals with Slater basis. III. Three‐center nuclear attraction integrals

1991 ◽  
Vol 94 (7) ◽  
pp. 5032-5039 ◽  
Author(s):  
J. Fernández Rico ◽  
R. López ◽  
G. Ramírez
Keyword(s):  
Molecular Integrals ◽  
Nuclear Attraction ◽  
Slater Basis

Molecular integrals with Slater basis. I. General approach

1989 ◽  
Vol 91 (7) ◽  
pp. 4204-4212 ◽  
Author(s):  
J. Fernández Rico ◽  
R. López ◽  
G. Ramírez
Keyword(s):  
Molecular Integrals ◽  
Slater Basis

Calculating three-center nuclear attraction integrals in a Slater basis

1992 ◽  
Vol 32 (6) ◽  
pp. 919-920
Author(s):  
D. Yu. Zelentsov ◽  
A. V. Niukkanen ◽  
V. I. Perevozchikov
Keyword(s):  
Nuclear Attraction ◽  
Slater Basis

Molecular integrals with Slater basis. II. Fast computational algorithms

1989 ◽  
Vol 91 (7) ◽  
pp. 4213-4222 ◽  
Author(s):  
J. Fernández Rico ◽  
R. López ◽  
G. Ramírez
Keyword(s):  
Computational Algorithms ◽  
Molecular Integrals ◽  
Slater Basis

Molecular integrals with Slater basis. V. Recurrence algorithm for the exchange integrals

1994 ◽  
Vol 101 (11) ◽  
pp. 9807-9816 ◽  
Author(s):  
J. Fernández Rico ◽  
R. López ◽  
G. Ramírez ◽  
C. Tablero
Keyword(s):  
Recurrence Algorithm ◽  
Molecular Integrals ◽  
Slater Basis

Accurate gaussian expansion of STO's. Test of many-center slater integrals

1988 ◽  
Vol 53 (10) ◽  
pp. 2250-2265 ◽  
Author(s):  
Jaime Fernández Rico ◽  
Guillermo Ramírez ◽  
Rafael López ◽  
José I. Fernández-Alonso
Keyword(s):  
Basis Functions ◽  
Quantum Numbers ◽  
Molecular Integrals ◽  
Testing Algorithms ◽  
Slater Basis

The use of large STO-NG expansions for testing algorithms and procedures designed for the calculation of many-center molecular integrals with Slater basis functions was previously proposed. Expansions up to the STO-12G for the 1s and 2s cases and a method for calculating integrals involving higher quantum numbers were there reported. Here, we present the corresponding expansions from STO-13G to STO-27G. Further tests on the convergence in the integral calculations with the new expansions are also included and the results are compared with those obtained previously. These new expansions are necessary when highly accurate comparisons are required.

Large gaussian expansions of sto’s for the calculation of many-center molecular integrals with slater basis

1987 ◽  
Vol 84 ◽  
pp. 695-698 ◽  
Author(s):  
R. López ◽  
G. Ramirez ◽  
J.M. García de la Vega ◽  
J. Fernández Rico
Keyword(s):  
Molecular Integrals ◽  
Slater Basis

scholarly journals Molecular integrals over Laguerre Gaussian-type functions of real spherical harmonics

1992 ◽  
Vol 70 (2) ◽  
pp. 388-392 ◽  
Author(s):  
Osamu Matsuoka
Keyword(s):  
Spherical Harmonics ◽  
Distribution Models ◽  
Molecular Integral ◽  
Gaussian Type ◽  
Quantum Numbers ◽  
Integral Formulas ◽  
Energy Integrals ◽  
Molecular Integrals ◽  
Gaussian Type Function ◽  
Nuclear Attraction

Molecular integrals are formulated over the Laguerre Gaussian-type functions (LGTF) of real spherical harmonics. They include the overlap integrals and the energy integrals of kinetic, nuclear attraction, and electron repulsion. For the nuclear-attraction integrals the formulations based on the point as well as the Gaussian nuclear charge distribution models are presented. Integral formulas over the LGTFs of real spherical harmonics are found a little more complicated than those of the LGTFs of complex spherical harmonics due to the summations over magnetic quantum numbers. Keywords: molecular integral, Gaussian-type function, spherical harmonic, solid harmonic, Sonine polynomial.

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