MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

Published: 1 August 1995| Version 1 | DOI: 10.17632/j2b66f5djg.1
Wei-Ping Hu, Gillian C. Lynch, Yi-Ping Liu, Ivan Rossi, James J.P. Stewart, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Da-hong Lu, Vasilios S. Melissas, Donald G. Truhlar


Abstract MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Variational transition states are found by a one-dimensional search of generalized-transition... Title of program: MORATE, version 6.5/P6.5-M5.05mn Catalogue Id: ACLM_v2_0 [ADBO] Nature of problem The program calculates chemical reaction rate coefficients for uni- molecular or bimolecular gas-phase reactions. Rate constants can be computed for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational and other vibrational modes in thermal equilibrium. Versions of this program held in the CPC repository in Mendeley Data ACLM_v1_0; MORATE version 4.5/P4.5-M5.03; 10.1016/0010-4655(93)90172-9 ACLM_v2_0; MORATE, version 6.5/P6.5-M5.05mn; 10.1016/0010-4655(95)00038-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics