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601. POLYRATE: A Computer Program for the Calculation of
Chemical Reaction Rates for Polyatomics (Version 2.5)
by Da-hong Lu, Thanh N. Truong, Alan D. Isaacson,
Sachchida N. Rai, Gene C. Hancock, J. G. Lauderdale,
Tomi Joseph, Vasilios S. Melissas and Donald G.
Truhlar, Department of Chemistry and Supercomputer
Institute, University of Minnesota, Minneapolis,
Minnesota 55455; Bruce C. Garrett, Molecular Science
Research Center, Battelle Pacific Northwest
Laboratories, Richland, Washington 99352; and Rozeanne
Steckler, San Diego Supercomputer Center, P.O. Box
85608, San Diego, California 92138
POLYRATE is a computer program for the calculation of
chemical reaction rates of polyatomic species (and also
atoms and diatoms as special cases).1 The methods used
are variational or conventional transition-state
theory2 and multidimensional semiclassical adiabatic
and large-curvature3 approximations for tunneling and
nonclassical reflection.Rate constants may be
calculated for canonical or microcanonical ensembles or
for specific vibrational states of selected modes with
translational, rotational, and other vibrational modes
treated thermally.Biomolecular and unimolecular
reactions and gas-phase, solid-state, and gas-solid
interface reactions are all included. Potential energy
surfaces may be global analytic functions or implicit
functions defined by interpolation from input energies,
gradients, and force constants (Hessians) at selected
points on a reaction path. The program calculates
reaction paths by the Euler, Euler stabilization, or
Page-McIver methods. Variational transition states are
optimized from among a one-parameter sequence of
generalized transition states orthogonal to the
reaction path. Tunneling probabilities are calculated
by numerical quadrature. (In version 2.5, large-
curvature tunneling is available only in the harmonic
approximation and only for ground-state-to-ground-state
tunneling paths.)
The program is completely described in an on-line
manual (i.e., an ASCII document file) which is
distributed as part of the program.
POLYRATE version 2.5 requires a license. Copies of the
non-profit license may be obtained from QCPE or the
senior author (Donald G. Truhlar) and must be signed
and returned to QCPE with the program order. There is
no additional fee above the usual QCPE service charge
for the license if the program is to be used for non-
profit or academic research. Persons who want to
obtain a for-profit license should contact the senior
author directly.
QCPE can deliver this system in either VAX COPY format
or standard BLOCKSIZE=80 format. As the system in
reality consists of in excess of 200 files, it is
recommended that it be ordered in VAX COPY format in
order to preserve the original file names which are
important.Should you order this system in
BLOCKSIZE=80 format, you will find that the file names
are also carefully preserved as COMMENT cards in the
source of the system.
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References:
1. A. D. Isaacson, D. G. Truhlar, S. N. Rai, R.
Steckler, G. C. Hancock, B. C. Garrett and M. J.
Redmon, Comp. Phys. Comm., 47, 91 (1987); D.-h. Lu,
T. N. Truong, B. C. Garrett, R. Steckler, A. D.
Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale,
T. Joseph, V. S. Melissas and D. G. Truhlar, Comp.
Phys. Comm., to be published.
2. D. G. Truhlar, A. D. Isaacson, B. C. Garrett,
Theory of Chemical Reaction Dynamics, Vol. 4, Ed. M.
Baer (CRC Press: Boca Raton, Florida, 1985), pp. 65-
137.
3. B. C. Garrett, T. Joseph, T. N. Truong and D. G.
Truhlar, Chem. Phys., 136, 271 (1989).
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Lines of Code: 36960
ANSI-standard FORTRAN77 (tested successfully on Cray Y-
MP, Cray X-MP, and Cray-2 under UNICOS 5.1; IBM 3090
and IBM RS/6000 under AIX; Silicon Graphics IRIS 4D/320
under IRIX System V.3; Sun SPARCStation 4/330 under Sun
OS 4.0.3; DEC VAX 11/780 under VMS 4.3)
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