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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP001. 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 by Jannetta D. Bowen, Atlanta
Unversity and G. Scott Owen, Georgia State
University, Atlanta, Georgia
This package is essentially a conversion of
QCPE 141 (CNDO/INDO) to Microsoft FORTRAN for
use on the IBM-PC. 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.
This package contains two versions of the
system. One version is capable of handling
up to 50 orbitals, with a second larger
version capable of handling up to 80
orbitals.
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: 5000
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