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1. Eckart-Projection Eckart-Projection Public

   A simple way to compute the Eckart projector matrix (projector operator composed by the generator of SO(3)-rotations & translation)

   Rust

2. Electron-Density-Plotter-3D Electron-Density-Plotter-3D Public

   Plotting electron density or orbitals or electrostatic map in 3D from arbitrary "molden" file-format using Mayavi

   Python 1

3. SpinCross SpinCross Public

   Standalone Fortran code to locate the Mininum Energy Crossing-Point (MECP) between two different spin states. The code calls the chosen quantum chemical interface.

   Fortran

4. MESS_RateExtractor MESS_RateExtractor Public

   Python script to exctract and plot the reaction rates and yields from the MESS master equation simulation

   Python

5. Cubic_Spline Cubic_Spline Public

   Cubic 1D spline written in Rust

   Rust