Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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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_0Distribution 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. | ||

Restrictions: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. |

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