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

• Published in: Computer physics communications Vol. 75; no. 1; pp. 143 - 159
• Main Authors: Truong, Thanh N., Lu, Da-hong, Lynch, Gillian C., Liu, Yi-Ping, Melissas, Vasilios S., Stewart, James J.P., Steckler, Rozeanne, Garrett, Bruce C., Isaacson, Alan D., Gonzalez-Lafont, Angels, Rai, Sachchida N., Hancock, Gene C., Joseph, Tomi, Truhlar, Donald G.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 1993

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 t...