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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
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