Summary. A code for performing variable reaction coordinate transition state theory calculations. The calculations may be performed through interfacing with a user supplied analytic potential energy surface or with direct ab initio evaluations through interfacing with the MOLPRO and GAUSSIAN electronic structure codes.

Notable Features

• Arbitrary numbers of pivot points for each fragment
• Facile sampling over pivot point locations and separations
• One-dimensional correction potentials applied through user supplied routines

Manual. Updated March 23, 2016 [PDF] [DOC]

Examples. Updated March 23, 2016 [TGZ]

Code. VaReCoF.2016.3.23 [TGZ]

Code. VaReCoF.2017.5.19 [TGZ]

Contact. Stephen Klippenstein [[email protected]]

References

The preferred citations for this code are

(1) Y. Georgievskii, L. B. Harding, and S. J. Klippenstein, VaReCoF 2016.3.23.

(2) L. B. Harding, Y. Georgievskii, S. J. Klippenstein, Predictive Theory for Hydrogen Atom - Hydrocarbon Radical Association Kinetics. J. Phys. Chem. A, 109, 4646-4656 (2005).

Y. Georgievskii, S. J. Klippenstein, Transition State Theory for Multichannel Addition Reactions: Multifaceted Dividing Surfaces. J. Phys. Chem. A, 107, 9776-9781 (2003).

Y. Georgievskii, S. J. Klippenstein, Variable Reaction Coordinate Transition State Theory: Analytic Results and Application to the C2H3+H → C2H4 Reaction. J. Chem. Phys. 118, 5442-5455 (2003).

S. J. Klippenstein, Variational Optimizations in the Rice-Ramsberger-Kassel-Marcus Theory Calculations for Unimolecular Dissociations with No Reverse Barrier. J. Chem. Phys. 96, 367-371 (1992).

Developers. Yuri Georgievskii, Lawrence B. Harding, and Stephen J. Klippenstein