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QCMP156. PPP-MO Method for Color Prediction
by L. W. Jenneskens, Department of Physical Organic Chemistry, Debye Institute, University of Utrecht, Padualaan 8, 3584 CH Utrecht, The Netherlands A major modification and development of QCMP054, this package contains a C++ version of the original system, an OS/2 version (also in C++) and a graphics package in C++. This version of the PPP-MO program contains several adaptations in comparison with the original program: * Given the use of the OS/2 operating system, larger ã -conjugated molecules can be studied. * Traps are added for checking an input file for the correct input data, file layout and the size of the molecule (a maximum of 34 ã-centres is allowed for the OS/2 version when full CI is requested). * The contents and, thus, the size of the output file is controlled by use of KEYWORDS, which are place d in the input file (KEYWORDLINE). The layout of the output file has been modified for improved readability. * A separate program PPPGRAPH which reads data from the Input (*.INP) and the Output (*.OUT) files allows the display of atom connectivity and the -MO's on either the screen or on an HPGL Plotter device. Lines of Code: 5441 BORLAND C++ Lines of Code: 1600 |