Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces

Péter Szabó, Jenne van Veerdeghem, Jérôme Loreau +2

We present Smite, a Python toolkit for quasiclassical trajectory (QCT) simulations of reactive and inelastic bimolecular collisions, unimolecular dynamics, and molecular collisions…