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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. _________ 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). _________ 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) |