Postprocessing tools for nonadiabatic molecular dynamics methods
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Feb 15, 2024 - Python
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nonadiabaticdynamics
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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.
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Mar 31, 2023 - Python
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.
visualization python3 computational-chemistry data-analysis research-tool automated nonadiabaticdynamics non-adiabatic-molecular-dynamics nonadiabatic-dynamics conical-intersection openmolcas sharc-molcas nonadiabatic-coupling
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Aug 3, 2025 - Python
Extracted out the mpi communication logic between Terachem (server.cpp) and FMS (client.cpp) for debugging
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May 11, 2022 - C++
General code to perform adiabatic, Ehrenfest, and FSSH dynamics, specifically with Nuclear-Electronic Orbital (NEO) Theory
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Apr 25, 2025 - Python
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