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1. SD-QHD SD-QHD Public

   C++ code to compute electron trajectories in molecular orbitals using spin-dependent quantum hydrodynamics

   C++ 3 1

2. CFOUR-parallel-anharm-scripts CFOUR-parallel-anharm-scripts Public

   Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers

   Shell 4 1

3. dijkstra-water-wire dijkstra-water-wire Public

   C++ program to find water wires linking a proton donor to acceptor in an MD simulation

   C++

4. Gaussian-External-CFOUR Gaussian-External-CFOUR Public

   Script to couple CFOUR with Gaussian via the "External" keyword

   Shell 3 1

5. VelocityVerlet_vs_Euler VelocityVerlet_vs_Euler Public

   This is a Jupyter Notebook to illustrate the difference between the Velocity-Verlet and Euler methods for integrating classical equations of motion for a homonuclear diatomic molecule.

   Jupyter Notebook 1

6. Python_for_Physical_Chemistry Python_for_Physical_Chemistry Public

   This is a series of scaffolded Google Colab notebooks developed for physical chemistry II (Chem 432: Quantum Mechanics) at James Madison University

   Jupyter Notebook