Calculation of two-center one-electron molecular integrals with STOs
Description
Abstract A program for the calculation of two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between real Slater-type orbitals (STOs) is reported. The integrals are obtained by recursion over simple auxiliar matices, whose elements are calculated in terms of further auxiliary functions evaluated in a quick and accurate way. Title of program: BICEN Catalogue Id: ABZK_v1_0 Nature of problem The program calculates all the two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between two sets of real STOs, ... CORRECTION SUMMARY: Vol:Year:Page 72:1992:304 "000A CORRECTION 25/04/92" "Calculation of two-center one-electron molecular integrals with STOs. (C.P.C. 64(1991)329)." J. Fernandez Rico; R. Lopez; M. Paniagua; G. Ramirez CORRECTION SUMMARY: Vol:Year:Page 82:1994:306 "000B CORRECTION 19/04/94" "Calculation of two-center one-electron molecular integrals with STOs. (C.P.C. 64(1991)329)." J. Fernandez Rico; R. Lopez; M. Paniagua; G. Ramirez Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ABZK_v1_0; BICEN; 10.1016/0010-4655(91)90041-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)