A general program to compute two electron repulsion integrals
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Habitz, Peter, Clementi, Enrico |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1983
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/77sf2jr73z |
Daftar Isi:
- 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)