Research output per year
Research output per year
Description
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)
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)
| Date made available | 1 Jan 1993 |
|---|---|
| Publisher | Mendeley Data |
Research output
- 1 Article
-
MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
Truong, T. N., Lu, D. H., Lynch, G. C., Liu, Y. P., Melissas, V. S., Stewart, J. J. P., Steckler, R., Garrett, B. C., Isaacson, A. D., Gonzalez-Lafont, A., Rai, S. N., Hancock, G. C., Joseph, T. & Truhlar, D. G., 1 Jan 1993, In: Computer Physics Communications. 75, 1-2, p. 143-159Research output: Contribution to journal › Article › Research › peer-review
87 Citations (Scopus)