A general program to compute two electron repulsion integrals
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://elsevier.digitalcommonsdata.com/datasets/77sf2jr73z
下载链接
链接失效反馈官方服务：
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)
创建时间：
2019-11-11
