Calculation of many-centre two-electron molecular integrals with STO

Published: 1 October 1997| Version 1 | DOI: 10.17632/7nc9hbwvy5.1
J. Fernández Rico, R. López, I. Ema, G. Ramírez


Abstract A program for the calculation of two-electron molecular integrals between real Slater-type orbitals (STO) is reported.The program is mainly intended for comparison purposes, to analyze and test the results provided by other algorithms. However, it can be used in actual molecular calculations of small systems. The integrals are obtained by means of Gaussian expansions of the STO. Expansions that enable to attain an accuracy of at least ten decimal places in the integrals are included. ... Title of program: STNGINT Catalogue Id: ADGG_v1_0 Nature of problem The program computes the two-electron integrals between four sets of real STOs, placed at differen points, A, B, C and D with exponents zeta A, zeta B, zeta C, zeta D, and quantum numbers NA LA MA, NB LB MB, NC LC MC, ND LD MD for all the combinations of MA, MB, MC, MD that are compatible with a given set of LA, LB, LC, LD. Versions of this program held in the CPC repository in Mendeley Data ADGG_v1_0; STNGINT; 10.1016/S0010-4655(97)00060-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics