It can calculate cross sections and rate constants.

ANT can handle reactive trajectories, inelastic collisions, and unimolecular.

The tunneling path can be along any of the valence internal coordinates or a combination of two stretch coordinates. For electronically nonadiabatic processes, the army ant tunneling algorithm is only implemented for mean-field methods, e.g., CSDM and SE methods. The army ants tunneling algorithm is implemented for both electronically adiabatic and electronically nonadiabatic trajectories on unimolecular reactions or any other unimolecular process.Surfaces and nonadiabatic couplings by direct dynamics, or the program mayĬalculate them from the diabatic surfaces and diabatic couplings, which may

The electronically adiabatic representation, the user may either provide the adiabatic Method, and coherent switches with decay of mixing (CSDM). When one uses Including surface hopping by the fewest switches with time uncertainty (FSTU)Īlgorithm, FSTU with stochastic decoherence (FSTU/SD), the Ehrenfest In either the adiabatic or diabatic representation by a variety of methods Electronically nonadiabatic processes can be treated For a nonadiabatic process the user must supply two or more surfaces and theirĬouplings in analytic form as subroutines or may employ adiabatic or diabatic.Package (which must be obtained separately). Out with the Gaussian09, Molpro, or MOPAC-mn electronic structure Gradients are obtained directly from electronic structure calculations carried Subroutine or (2) the code can calculate direct dynamics in which energies and There are two options: (1) the user can supply a potential energy surface as a For an electronically adiabatic process,.Two or more coupled potential energy surfaces (electronically nonadiabatic It has the followingĪNT can be used for dynamics governed eitherīy a single potential energy surface (electronically adiabatic processes) or by Trajectories ) is a Fortran 90 molecular dynamics program.

Truhlarĭepartment of Chemistry and Supercomputing Instituteĭate of most recent version: September 15, 2020ĭate of most recent manual update: January, 12 2022 Abstract Mielke, Linyao Zhang, Zoltan Varga, and Donald G. Bonhommeau, Rosendo Valero, Rubén Meana-Pañeda, Steven L. A Molecular Dynamics Program for PerformingĬlassical and Semiclassical Trajectory Simulations for Electronically AdiabaticĪnd Nonadiabatic Processes for Gas-Phase and Materials Systems

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