DiNT

Direct Nonadiabatic Trajectories v2.0: A code for non-Born--Oppenheimer molecular dynamics

Download

A stable release download of DiNT v2.0 is available at: UMN
Manual in PDF format: Manual

This repository is the development version of DiNT for internal use in the AutoMech suite, we do not recommended it to users: AutoMech

Authors

DiNT v1.0 (Jul 4 2013): Ahren W. Jasper, C. Melania Oana, and Donald G. Truhlar
DiNT v2.0 (Dec 10 2020): Ahren W. Jasper, Rui Ming Zhang, and Donald G. Truhlar

Functionality

DiNT is a parallel Fortran computer program for performing classical and semiclassical trajectory simulations of electronically adiabatic and nonadiabatic processes. DiNT - version 2.0 can be used for dynamics governed either by a single potential energy surface (electronically adiabatic processes) or by two or more coupled potential energy surfaces (electronically nonadiabatic processes). DiNT - version 2.0 can handle reactive trajectories, bimolecular inelastic collisions, and unimolecular processes. DiNT - version 2.0 can be run at fixed energy or for thermal ensembles.

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).

SPRNG

SPRNG: The Scalable Library for Pseudorandom Number Generation is available from the website sprng.org. Included in the directory sprng/ is version 1.0. Newer versions are available to download from the website above.

Install

user@login:$ cd src/
user@login:$ make