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641. PPP-MO (Pariser-Parr-Pople) MO Calculations
by John Griffith, Department of Chemistry and Dyeing, The University of Leeds, England with Jon G. Lasch and Alfons G. Schermeier, PPG Industries, Inc., Chemicals Technical Center, Barberton, Ohio 44203 Converted from QCMP 054 by Brian Luke, IBM Corporation, Kingston, New York 12401 The program is useful for the prediction of color properties of organic molecules with conjugated pi-electron 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 densities and bond order, represent some of the information obtainable by this method. A detailed review of the method and its uses is found in the program documentation. Lines of Code: 1050 FORTRAN 77 (IBM RS/6000) |