Calculation of two-center one-electron molecular integrals with STOs

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)摘要：本研究报道了一款用于计算实斯莱特型轨道（Slater-type orbitals，STOs）间双中心单电子积分（包括重叠积分、核吸引积分与动能积分）的程序。该积分通过对简单辅助矩阵的递推求解获得，而辅助矩阵的元素则通过快速且精确计算的进一步辅助函数进行求值。 程序名称：BICEN 目录编号：ABZK_v1_0 问题本质：本程序可计算两组实斯莱特型轨道（STOs）间的全部双中心单电子积分（重叠积分、核吸引积分与动能积分）…… 校正摘要：卷:年份:页码 72:1992:304 "000A 校正 1992年4月25日" "采用斯莱特型轨道计算双中心单电子分子积分。（C.P.C. 64(1991)329）" J. Fernandez Rico; R. Lopez; M. Paniagua; G. Ramirez 校正摘要：卷:年份:页码 82:1994:306 "000B 校正 1994年4月19日" "采用斯莱特型轨道计算双中心单电子分子积分。（C.P.C. 64(1991)329）" J. Fernandez Rico; R. Lopez; M. Paniagua; G. Ramirez 注：校正说明包含于源代码中 Mendeley数据中CPC库保存的该程序版本：ABZK_v1_0; BICEN; 10.1016/0010-4655(91)90041-I 本程序源自贝尔法斯特女王大学所藏的CPC程序库（1969-2018）