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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section04


249. VSS: Isoenergy Curve of Electronic Distributions

by C. Giessner-Prettre, Institut de Biologie Physicochimique, Fondation Edmond de Rothschild, Paris, France

This program calculates and draws (on a line printer) the isoenergy curves of the electrostatic potential created by the electronic distribution and the nuclei of a molecule in the surrounding space. The electronic distribution is to be obtained from CNDO/2 or INDO calculations. The program has control parameters which permit the user to view the isopotential map in either the XY or the XZ place.

Pertinent Reference:C. Giessner-Prettre and A. Pullman, "MolecularElectrostatic Potentials: Comparison of Ab Initio and CNDO Results," Theoret. Chim. Acta (Berlin), 25, 83-88 (1972).

FORTRAN IV (IBM 360) Lines of Code: 278 Recommended Citation: C. Giessner-Prettre, QCPE 11, 249 (1974).


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