Programs in Physics & Physical Chemistry
|[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|
|Keywords: Molecular physics, Molecular integral, Cartesian gaussian basis, Ab initio computations, Integral.|
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.
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.
The running time is strongly dependent on the special problem as discussed in the long write-up.
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