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

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

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
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