A general program to compute two electron repulsion integrals
Published: 1 January 1983| Version 1 | DOI: 10.17632/77sf2jr73z.1
Contributors:
Peter Habitz, Enrico ClementiDescription
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)
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Categories
Physical Chemistry, Molecular Physics, Computational Physics