Collect. Czech. Chem. Commun. 1988, 53, 2250-2265

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

Jaime Fernández Rico, Guillermo Ramírez, Rafael López and José I. Fernández-Alonso

Departamento de Química Física y Química Cuántica, Universidad Autónoma de Madrid, C-XIV, E-28049 Madrid, Espana


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.