SS-QRRK Home Page


Latest version: 2019.01.10
Date of this version: Jan. 10, 2019

Abstract:

The SS-QRRK utility code is a program for calculating pressure-dependent rate constants using variational transition state theory. 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.

This utility is included in the Polyrate package, and users of that package do not need to obtain the program separately, but this Web suite allows one to obtain SS-QRRK without Polyrate.

SS-QRRK stands for System-Specific Quantum Rice-Ramsperger-Kassel. The method is described in:

See also for applying SS-QRRK for barrierless reactions:

SS-QRRK Documentation:

Software Availability:

Links to other pages of interest:


This document last modified on Jan. 10, 2019
Updated by:  Software Manager