A repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, photoelectron, UV-Vis, etc) in a semi-uniform manner.
Postprocessing tools for nonadiabatic molecular dynamics methods
A Python toolkit for computational chemists to analyze and visualize conical intersection topology. It transforms raw quantum chemistry output into intuitive 3D potential energy surfaces to help predict the outcomes of photochemical reactions. Licensed under GPL-3.0.
Extracted out the mpi communication logic between Terachem (server.cpp) and FMS (client.cpp) for debugging
General code to perform adiabatic, Ehrenfest, and FSSH dynamics, specifically with Nuclear-Electronic Orbital (NEO) Theory
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