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QCMP085. MOPAC: Protected Mode Version of Version 4.0 for IBM-PS/2
by Norman E. Heimer, Jon T. Swanson and James
J. P. Stewart, Frank J. Seiler Research
Laboratory, U.S. Air Force Academy, Colorado
Springs, Colorado 80840
Converted by G. Kapsomenos, Faculty of
Chemistry, AristotleUniversityof
Thessaloniki, P. O. Box 135, 540 06
Thessaloniki, Greece
MOPAC is a general-purpose semiempirical
molecular-orbital package for the study of
chemical reactions. The semiempirical
Hamiltonians MNDO, MINDO/3 and AM1 are
implemented; and calculations of vibrational
spectra, thermodynamic quantities, isotopic
substitution effects and force constants for
molecules, ions and radicals are combined in
a fully integrated package. One limitation
is that RHF radicals cannot be used with
FORCE if the maximum number of allowed atoms
is reduced. Within the electronic part of
the calculation, eigenvectors and localized
orbitals, chemical bond indices, charges,
molecular orbitals etc. are calculable. For
studying chemical reactions, a transition-
state location routine and a transition-state
optimizing routine are available.For
potential users to get the most out of the
program, they must understand how the program
works, how to enter data, how to interpret
the results--and what to do when things go
wrong.
While MOPAC calls upon many concepts in
quantum theory and thermodynamics and uses
some fairly advanced mathematics, the user
who is not familiar with these specialized
topics should not feel excluded from using
it. On the contrary, MOPAC is written with
the non-theoretician in mind. To this end,
the data are kept as simple as possible; this
means that users can give their attention to
the chemistry involved and not concern
themselves with quantum and thermodynamic
exotica.
This version can handle 40 heavy and 40 light
atoms and also performs C.I. calculations
with 8 orbitals. You must have 4 Mb of
memory on your system for these capabilities.
NOTE:Because of the size of the system,
we will distribute it on 3 1/2"
diskettes only.
FORTRAN (Microsoft 4.1)
Lines of Code: 19,000
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