Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abbd_v3_0.tar.gz(1055 Kbytes)|
|Manuscript Title: POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics.|
|Authors: R. Steckler, W.-P. Hu, Y.-P. Liu, G.C. Lynch, B.C. Garrett, A.D. Isaacson, V.S. Melissas, D.-h. Lu, T.N. Truong, S.N. Rai, G.C. Hancock, J.G. Lauderdale, T. Joseph, D.G. Truhlar|
|Program title: POLYRATE, version 6.5|
|Catalogue identifier: ABBD_v3_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 88(1995)341|
|Programming language: Fortran.|
|Computer: Cray-2, Cray X-MP-EA/4-64, Cray C90, Silicon Graphics IRIS Indigo R4000, Sun SPARCStation IPX, IBM RS/6000-550, DEC Alpha.|
|Operating system: UNICOS 7.0.5, UNICOS 7.C.3, IRIX System V.4 Release 5.2, SUNOS 4.1.2, AIX 3.2.5, DEC Alpha.|
|RAM: 1.6M words|
|Word size: 64|
|Keywords: Molecular physics, Reaction rates chemical, Activation energy, Stationary-point Analysis, Reaction path, Variational transition State theory, Small-curvature Tunneling, Large Curvature tunneling, Chemical kinetics, Surface science.|
Nature of problem:
The program calculates unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases). Rate constants may be calculated for canonical or micro- canonical ensembles and for reactions in the gas phase or solid state or at gas-solid interfaces. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes is restricted to the ground state or to the first excited state, while the translational, rotational and remaining vibrational modes are treated thermally. The program may also be used to find stationary geometries of reactants, products and transition states and to calculate reaction paths, Arrhenius parameters and equilibrium constants.
Energies, gradients and hessians are obtained from analytic potential energy functions or electronic structure input data. A number of methods are available for calculating the reaction path. Generalized normal mode coordinates are obtained in Cartesian coordinates in the subspace orthogonal to translations, rotations and the gradient. Anharmonicity may be included under the assumption of independent generalized normal modes. Rate constants may be calculated using either conventional or variational transition state theory [1,2]. Small- curvature, large-curvature and optimized multidimensional semiclassical tunneling methods [3-5] are available as options to calculate tunneling contributions to transmission coefficients.
Reasons for new version:
To improve stability and efficiency, add new capabilities and make input preparation more user-friendly.
Summary of revisions:
The most important new capabilities since version 4.0.1 (the previous version described in CPC) are
The program has PARAMETER control for the maximum number of atoms and maximum number of save points at which reaction-path information is saved; these are set in one of the INCLUDE files and several sample settings are included in the distributed version. Large-curvature tunneling is available only for thermal rate constants in the harmonic approximation and with analytic potential energy functions. The hindered-internal-rotator anharmonicity option is also supported in runs employing analytic potential energy functions or using the IVTST-0 method or both.
A restart option is available in which the program writes properties it has calculated for the reactants, products, reaction paths and generalized transition states to a disk file. Subsequent runs of the program can read this file and then proceed directly to the calculation of transmission coefficients and rate constants. The program is distributed with a documentation file in portable Postscript format and with user-friendly C shell scripts for compiling, linking and executing in interactive or batch modes and for checking the test suite results.
The running time varies quite a bit, depending mainly on the number of atoms, complexity of the potential, range of reaction coordinate examined, step sizes and options for anharmonicity and tunneling. The range of computer times in seconds for the 35 gas-phase test runs distributed with the program, the average computer time for these 35 runs and the range of computer times for the two gas-solid interface test runs distributed with the program on the seven computers tested (in all cases, the code was compiled with optimization "on" at the highest "safe" level and times refer to execution on a single processor) are given in the following table:
gas-phase gas-phase gas-solid (range) (average) (average) Cray-2 0.7-149 27 338 Cray C90 0.2-94 14 155 Cray X-MP-EA 0.4-195 28 201 IBM RS/6000 1.0-360 39 351 IRIS 0.6-911 98 694 SPARCStation 1.3-1883 204 1688 DEC Alpha 0.5-296 35 347
|||B.C. Garrett, D.G. Truhlar, R.S. Grev and A.W. Magnuson, J.Chem.Phys. 84(1980)1730.|
|||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.|
|||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.|
|||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.|
|||Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D.G. Truhlar and B.C. Garrett, J. Amer. Chem. Soc. 115(1993)7806.|
|||W.-P. Hu, Y.-P. Liu and D.G. Truhlar, J. Chem. Soc. Faraday Trans. 90(1994)715.|
|||J.C. Corchado, J. Espinosa-Garcia, W.-P. Hu, I. Rossi and D.G. Truhlar, J. Phys. Chem. 99(1995)687.|
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