A general program to compute two electron repulsion integrals
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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资源简介：
Title of program: PP-I-1982
Catalogue Id: ACEL_v1_0
Nature of problem
Ab initio computations (Hartree-Fock and configuration interaction) of the electronic structure of molecules need evaluation of the two electron repulsion integrals. PP-I-1982 (Poughkeepsie Program - Integrals- 1982) calculates these with Cartesian Gaussian basis functions.
Versions of this program held in the CPC repository in Mendeley Data
ACEL_v1_0; PP-I-1982; 10.1016/0010-4655(83)90009-7
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
程序名称：PP-I-1982
目录编号：ACEL_v1_0
问题本质：
分子电子结构的从头算（ab initio）计算（涵盖哈特里-福克（Hartree-Fock）与组态相互作用（configuration interaction）方法），需完成双电子排斥积分的求值运算。PP-I-1982（波基普西程序-积分-1982，Poughkeepsie Program - Integrals-1982）采用笛卡尔高斯基函数来计算此类积分。
Mendeley数据中CPC存储库收录的该程序版本：
ACEL_v1_0; PP-I-1982; 10.1016/0010-4655(83)90009-7
本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）
创建时间：
2019-12-18
