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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP028. CNDO/INDO Computational Package with Z-
Matrix Program
by Paul A. Dobosh, Department of Chemistry,
Mount Holyoke College, South Hadley,
Massachusetts 01075 and N. Colin Baird,
Department of Chemistry, University of
Western Ontario, London, Ontario, Canada N6A
5B7
Converted and expanded by Giuseppe Buemi,
Dipartimentodi ScienzeChimiche
dell'UniversitO(a,`) di Catania, Viale A.
Doria, 8, I-95125 Catania, Italia
This package is an extension of QCMP001 to
permit dealing with systems of up to 112
orbitals. It was originally developed for
use on an IBM PC-AT. The executable file for
this system is 451794 bytes and will not fit
on a single 2D/2S 5" diskette. We are
therefore not delivering executables with
this package.
The parameterization is identical to QCPE
141. That is, one can do calculations on
molecules containing atoms through C1 at the
CNDO level and through F at INDO level. As an
additional part of this package, program QCPE
136 (COORD) has been extensively modified for
use in generating a complete input deck for
the CNDO/INDO system. This IBM-PC version of
COORD is now interactive instead of batch
oriented and uses Z-matrix information to
generate the Cartesian coordinates required
by the CNDO/INDO system.
FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 2200
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