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.

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

scholarly journals UNSYMMETRICAL AND SYMMETRICAL ONE-RANGE ADDITION THEOREMS FOR SLATER TYPE ORBITALS AND COULOMB–YUKAWA-LIKE CORRELATED INTERACTION POTENTIALS OF INTEGER AND NONINTEGER INDICES

2008 ◽  
Vol 07 (02) ◽  
pp. 257-262 ◽  
Author(s):  
I. I. GUSEINOV
Keyword(s):  
Basis Functions ◽  
Slater Type Orbitals ◽  
Addition Theorems ◽  
Slater Type ◽  
Interaction Potentials ◽  
Hartree Fock ◽  
Quantum Numbers ◽  
Noninteger Principal Quantum Numbers ◽  
Multicenter Multielectron Integrals ◽  
Exponential Type Orbitals

Using one-center expansion relations for the Slater type orbitals (STOs) of noninteger principal quantum numbers in terms of integer nSTOs derived in this study with the help of ψa-exponential type orbitals (ψa-ETOs, a = 1, 0, -1, -2,…), the general formulas through the integer nSTOs are established for the unsymmetrical and symmetrical one-range addition theorems for STOs and Coulomb–Yukawa-like correlated interaction potentials (CIPs) with integer and noninteger indices. The final results are especially useful for the computations of arbitrary multicenter multielectron integrals that arise in the Hartree–Fock–Roothaan (HFR) approximation and also in the correlated methods based upon the use of STOs as basis functions.

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 over Gaussian-type geminal basis functions

1997 ◽  
Vol 97 (1-4) ◽  
pp. 240-250 ◽  
Author(s):  
B. Joakim Persson ◽  
Peter R. Taylor
Keyword(s):  
Basis Functions ◽  
Gaussian Type ◽  
Molecular Integrals

Evaluation of molecular integrals over Gaussian basis functions

1976 ◽  
Vol 65 (1) ◽  
pp. 111-116 ◽  
Author(s):  
Michel Dupuis ◽  
John Rys ◽  
Harry F. King
Keyword(s):  
Basis Functions ◽  
Molecular Integrals ◽  
Gaussian Basis Functions
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