Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] acel_v1_0.gz(52 Kbytes)
Manuscript Title: A general program to compute two electron repulsion integrals.
Authors: P. Habitz, E. Clementi
Program title: PP-I-1982
Catalogue identifier: ACEL_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 29(1983)301
Programming language: Fortran.
Computer: IBM 370/3033.
Operating system: VM, MVS.
RAM: 1500K words
Word size: 64
Peripherals: disc.
Keywords: Molecular physics, Molecular integral, Cartesian gaussian basis, Ab initio computations, Integral.
Classification: 16.10.

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.

Solution method:
All contribution to the final integral which are only dependent of the product of two basis functions are stored on two large files. The final integral computation is only a merging of those two files.

The program is designed to handle Cartesian Gaussian functions up to f- functions, and up to 100 atomic centres.

Running time:
The running time is strongly dependent on the special problem as discussed in the long write-up.