DiNT

Direct Nonadiabatic Trajectories: A code for non-Born--Oppenheimer molecular dynamics

Alternate download and manual available at: https://tcg.cse.anl.gov/papr/codes/dint.html

Authors

Ahren W. Jasper, C. Melania Oana, and Donald G. Truhlar

Functionality

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.

Preferred citations for this code

(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).

Contact

Ahren Jasper [[email protected]]

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