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228. MINDO/2': Geometry Optimization Program: SIMPLEX
by Michael J. S. Dewar and Patrick Student, Department
of Chemistry, University of Texas, Austin, Texas 78712
The program performs geometry optimization of the
MINDO/2' energy using the SIMPLEX algorithm.
This program is in FORTRAN for a CDC 6600 and uses
approximately 32 Kb of core. The program now handles
up to 30 atoms, 60 orbitals and 50 variables. The
program requires N2 SCF evaluations where N is the
number of variables to be optimized.
The sample problems and documentation with this program
provide some insights into its versatility. Included
are sample input for ethylene and bicyclobutane.
The bicyclobutane example is especially interesting,
because its calculation contains parameters which are
dependent on previously defined parameters; and this
situation can be handled, in general, by the inclusion
of a user-supplied subroutine which handles this
problem. For bicyclobutane, the subroutine DEPVAR is
included with the program.
The documentation also indicates how the systematic
change in a parameter, which is defined as the reaction
coordinate, can be handled in studying a reaction.
FORTRAN IV (CDC 6600)
Lines of Code: 2756
Recommended Citation: M. J. S. Dewar and P. J.
Student, QCPE 11, 228 (1973).
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