MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

Published: 1 January 1993| Version 1 | DOI: 10.17632/vn9xs85wht.1
Thanh N. Truong, Da-hong Lu, Gillian C. Lynch, Yi-Ping Liu, Vasilios S. Melissas, James J.P. Stewart, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Angels Gonzalez-Lafont, Sachchida N. Rai, Gene C. Hancock, Tomi Joseph, Donald G. Truhlar


Abstract We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variatio... Title of program: MORATE version 4.5/P4.5-M5.03 Catalogue Id: ACLM_v1_0 Nature of problem The program calculates chemical reaction rate coefficients for unimolecular 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