PAPR
Contact
Stephen Klippenstein
[email protected]

Codes
MESS
A master equation code
VaReCoF
A variable reaction coordinate transition state theory code
DiNT
A direct trajectory code
NST
A spin-forbidden nonadiabatic flux code
OneDMin
A code for calculating Lennard-Jones parameters

Databases
Theoretical Transport Parameter Database
A collection of calculated Lennard-Jones parameters, polarizabilities, and dipole moments
DiNT : Direct Nonadiabatic Trajectories

Summary. DiNT is a classical trajectory program for computing adiabatic and nonadiabatic chemistry. The code has a variety of options for preparing initial conditions, for performing final state analyses, and for semiclassical nonadiabatic propagation. The user may supply their own analytic potential energy surface, use one of the previously developed surfaces included in the distribution, or perform direct dynamics calculations. Recent applications include collisional energy transfer and spin-forbidden kinetics calculations.

Manual. Version 1.1, July 4, 2013 [PDF]

Code. Version 1.1, July 4, 2013 [TGZ]

TB+exp/6. A potential energy surface subroutine with parameterizations for CxHy + M [Fortran 77]

Contact. Ahren Jasper [[email protected]]

References

The preferred citations for this code are

(1) A. W. Jasper, C. M. Oana, and D. G. Truhlar, DiNT, July 2013.
(2) A. W. Jasper and D. G. Truhlar, "Non-Born–Oppenheimer molecular dynamics for conical intersections, avoided crossings, and weak interactions," in Conical Intersections: Theory, Computation, and Experiment, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, 2011), pp. 375-412 (chp. 10) or Adv. Ser. Phys. Chem. 17, 375-412 (2011).