Download Polyrate 2023 + Gaussrate 17-B + SS-QRRK + Manual

Polyrate and Gaussrate software full version download, Polyrate 2023 with SSQRRK is a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported. Polyrate (called Polyrate for short) consists of the main program, called POLYRATE, and a set of utility codes. Polyrate is a computer program for the calculation of chemical reaction rates for polyatomics.

Gaussrate 17 is a set of Fortran subroutines and Unix scripts for interfacing the Polyrate and Gaussian 16 and / or 09 computer programs to one another for the purpose of carrying out direct dynamics calculations of gas-phase, liquid-phase, and solid–gasinterface chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases) using the electronic structure methods available in Gaussian 16 and or 09 to calculate the potential energy surface and Polyrate for the dynamics. The interface is based on the Polyrate hooks protocol.

SS-QRRK: A Program for System-Specific Quantum Rice-Ramsperger-Kassel Theory. System-specific quantum RRK (SS-QRRK) theory is an efficient way to incorporate variational effects, multidimensional quantum mechanical tunneling, and multi-structural torsional anharmonicity into the calculation of pressure-dependent rate constants in the falloff region of chemical reactions. For reaction-path calculations, multistructural and multi-path variational transition state theory can be carried out with the MSTor code. Also, for reaction-path calculations, liquid-phase computations can be carried out by turning on implicit solvation model in Gaussian (for instance, via the keyword SCRF=SMD). Rate constants may be calculated by any of the methods available in the Polyrate program for both tight and loose transition states. Reactions involving tight transition states are treated by reaction-path variational transition state theory (RP-VTST).

The dynamical methods used are (i) variational transion state theory based on a reaction path (or conventional transition state theory) and multidimensional semiclassical approximations for tunneling and nonclassical reflection and (ii) variable-reaction-coordinate variational transion state theory with single-faceted or multifaceted dividing surfaces. For reaction-path calculations, multistructural and multi-path variational transition state theory can be carried out with the MSTor code. Also for reaction-path calculations, liquid-phase computations can be carried out by turning on implicit solvation model in Gaussian (for instance, via the keyword SCRF=SMD). Rate constants may be calculated by any of the methods available in the Polyrate program for both tight and loose transition states.

Polyrate can calculate the rate constants for both bimolecular reactions and unimolecular reactions, and it can be applied to reactions in the gas-phase, liquid-solution phase, or solid-state and to gas-solid-interface reactions. Polyrate can perform variational transition state theory (VTST) calculations on gas-phase reactions with both tight and loose transition states. For tight transition states it uses the reaction-path (RP) variational transition state theory developed by Garrett and TrPolyatomicsuhlar, and for loose transition states it uses variable-reaction-coordinate (VRC) variational transition state theory developed by Georgievskii and Klippenstein.

The RP methods used for tight transition states are conventional transition state theory, canonical variational transition state theory (CVT), and microcanonical variational transition state theory (µVT) with multidimensional semiclassical approximations for tunneling and nonclassical reflection. The tunneling approximations available are zero-curvature tunneling (ZCT), small-curvature tunneling (SCT), largecurvature- tunneling (LCT), and optimized multidimensional tunneling (OMT). The SCT
option is the centrifugal dominant semiclassical adiabatic ground-state tunneling, and the LCT options include both LC3 and LC4 including tunneling into excited states. One may also treat specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally.

Polyrate + Gaussrate + SS-QRRK software details:

  • Supported operating systems: Linux
  • SS-QRRK Version: 2019.01.10
  • File Size: 51 MB
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