A note on the status of recent enhancements to Polyrate
Major enhancements in version 2017-C:
In the SS-QRRK utility code, a new approximation for treating unimolecular isomerization reaction has been added; the FE factor now can be evaluated via numerical integration instead of using the approximated analytical formula.
Major enhancements for version 2016-2A:
A utility code for computing pressure-dependent rate constants by using SS-QRRK theory is added, which is able to include the variational effects, multi-dimensional tunneling, and various vibrational and torsional anharmonicity into the computed pressure-dependent rate constants and the SS-QRRK microcanonical rate constants.
Major enhancements for version 2016:
The torsional anharmonicity can be computed along the reaction coordinate based on the single-structure MS-T(C) (MS-T method with coupled torsional potentials) formalism.
The number of states calculation that is required for μVT is now programmed much more efficiently by the extended Beyer-Schwinehart method. Now there is no significant difference between CVT and μVT as far as computational cost.
Major enhancements for version 2010:
- One new keyword "FREQINCR" is added to raise low frequencies to a certain
number (e.g., 50 or 100 cm-1) to approximately account for anharmonicity.
- In rate calculations for barrierless association reactions by VRC-VTST, the reverse
reaction (dissociation) rate is also calculated by the equilibrium constant and the
The SPRNG 2.0 package is included in the Polyrate distribution.
- In VRC-VTST calculations, in calculating the total number of available states, the integrat
ion over the projection on the principal axis (K) of the total angular momentum J
is calculated analytically.
- Several methods for treating torsions, in particular the RPG, AS, SRPG, and SAS methods,
A summary of major enhancements from versions 7.2 to 2008:
Variable reaction coordinate variational transition state theory with multifaceted
dividing surfaces for barrierless association reactions was implemented, and the code
was parallized using MPI: 2008
Default unit changed from Bohr to Angstrom in the input (fu5) and output (fu6) files: 9.7
Compatibility with the gnu fortran compiler: 9.4
Interpolated LCG algorithm (ILCG): 8.9
Version 4 of large-curvature tunneling approximation (LCT4): 8.5
Non-equilibrium solvation calculations: 8.2
IVTST-M through the hooks: 8.0
Variational reaction path (VRP) algorithm: 8.0
Variational transition state theory with interpolated single point energies
Interpolated variational transition state theory by mapping (IVTST-M),
an IVTST method which allows arbitrary numbers of points along the reaction
path, arbitrary numbers of points at which Hessians are computed, and leads
to faster convergence of direct dynamics calculations: 7.8
RODS algorithm for Re-Orienting the Dividing Surface to allow VTST calculations
with larger step sizes: 7.8
Redundant internal coordinates: 7.4
Ability to optimize the reactants, the products, and the saddle point in
separate runs: 7.4
Curvilinear coordinates available for all standard types (stretches, nondegenerate
bends, torsions, and degenerate bends): 7.2
ICL and Eckart options for VTST-IC method: 7.2