POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

Abstract
We present a computer program for calculating rate constants of gas-phase chemical reactions involving one or two reactants with a total of three to ten atoms. The program accepts information about the potential energy surface in the form of either an analytic potential energy function or a sequence of geometries, energies, gradients and second (or higher) derivative matrices at points along the reaction path. In the former case the program itself calculates the reaction pathe and the sequenc...

Title of program: POLYRATE
Catalogue Id: ABBD_v1_0

Nature of problem
The program calculates unimolecular and bimolecular gas-phase chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from potential energy surfaces. Rate constants may be calculated for canonical or microcanonical ensembles. 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 ...

Versions of this program held in the CPC repository in Mendeley Data
ABBD_v1_0; POLYRATE; 10.1016/0010-4655(87)90069-5
ABBD_v2_0; POLYRATE 4.0.1; 10.1016/0010-4655(92)90012-N
ABBD_v3_0; POLYRATE, version 6.5; 10.1016/0010-4655(95)00037-G

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

本文介绍了一种计算机程序，用于计算涉及一个或两个反应物且总原子数为三至十的气相化学反应速率常数。该程序接受关于势能面的信息，形式为解析势能函数或沿反应路径的几何、能量、梯度和二阶（或更高阶）导数矩阵序列。在前一种情况下，程序本身计算反应路径和序列...