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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section11


QCMP054. PPP-MO (Pariser-Parr-Pople) MO Calculations by John Griffiths, Department of Chemistry and Dyeing, The University, Leeds LS2 9JT, England, and Jon G. Lasch and Alfons G. Schermaier, PPG Industries, Inc., Chemicals Technical Center, Barberton, Ohio 44203

This program is an IBM-PC FORTRAN version of the Pariser-Parr-Pople Molecular Orbital (PPP-MO) method. It is useful for the prediction of color properties of organic molecules with conjugated PI systems. Wavelength of the maximum absorption of the visible band, absorption band intensity, and polarization direction of the absorption band, along with MO energies, electron density and bond order, represent some of the information obtainable by this method. A detailed review of the method and its uses are found in the program documentation.

FORTRAN 77 (Microsoft 3.2) Lines of Code: 1050


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