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601. POLYRATE: A Computer Program for the Calculation of
Chemical Reaction Rates for Polyatomics (version 6.5)
Rozeanne Steckler,a Wei-Ping Hu,b Yi-Ping Liu,b Gillian
C. Lynch,b
Bruce C. Garrett,c Alan D. Isaacson,d Vasilios S. Melissas,b
Da-hong Lu,b Thanh N. Truong,b Sachchida N. Rai,b Gene C.
Hancock,b J. G. Lauderdale,b Tomi Joseph,b and Donald G.
Truhlarb
aSan Diego Supercomputer Center, P.O. Box 85608, San
Diego, CA 92186-9784
bDepartment of Chemistry and Supercomputer Institute,
University of Minnesota, Minneapolis, MN 55455-043l
cEnvironmental Molecular Sciences Laboratory, Battelle
Pacific Northwest Laboratories, Richland, WA 99352
dDepartment of Chemistry, Miami University, Oxford, OH
45056
polyrate is a computer program for the calculation of
chemical reaction rates of polyatomic species and also atoms
and diatoms as special cases.1,2 The methods used are
variational or conventional transition state theory3,4 and
multidimensional semiclassical approximations for tunneling
and nonclassical reflection. The tunneling methods in
version 6.5 include the centrifugal-dominant small-curvature
adiabatic approximation,2,5 the large-curvature, version-3
approximation, including tunneling into excited states in
the exoergic direction,2 and the canonical and
microcanonical optimized multidimensional tunneling
approximations.6 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.
Bimolecular and unimolecular reactions and gas-phase, solid-
state, and gas-solid interface7 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. Various anharmonicity options are
available.
The program is completely described in a manual which
is distributed as a Postscript file as part of the program
package. The dimensions are easily adjustable to allow the
user to create the smallest possible executable file for a
given computational need.
polyrate+version 6.5 requires a license. Copies of the
non-profit license may be obtained from QCPE, the principal
investigator (Donald G. Truhlar), or Rozeanne Steckler 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
commercial license should contact the principal investigator
directly.
References:
1. A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler,
G. C. Hancock, B. C. Garrett, and M. J. Redmon, Computer
Physics Communications 47 (1987) 91+102. (version 1.1)
2. D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch,
Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N.
Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G.
Truhlar, Computer Physics Communications 71 (1992) 235+262.
(version 4.0.1)
3. B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W.
Magnuson, J. Phys. Chem. 84 (1980) 1730+1748.
4. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in:
Theory of Chemical Reaction Dynamics, vol. 4, ed. M. Baer
(CRC Press, Boca Raton, FL, 1985) pp. 65+137.
5. Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G.
Truhlar, and B. C. Garrett, J. Amer. Chem. Soc. 115 (1993)
2408+2415.
6. Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar,
and B. C. Garrett, J. Amer. Chem. Soc. 115 (1993) 7806+7817.
7. S. E. Wonchoba and D. G. Truhlar, J. Chem. Phys. 99
(1993) 9637+9651.
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ANSI-standard FORTRAN77 (except that subroutine names are
lower case) with the INCLUDE and DO WHILE extensions. Tested
successfully on Cray C90, Cray X-MP-EA, and Cray-2 under
unicos 7.0.5 and 7.C.3, IBM RS/6000-550 under AIX 3.2.5,
Silicon Graphics IRIS Indigo R4000 under irix System V.4
Release 5.2, and Sun SPARCStation IPX under SunOS 4.1.2
Lines of code, including FORTRAN source, Postscript manual,
input and partial output for 37 test runs, and C shell
scripts for making Unix command files: 210,621
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