Pinned Loading

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 3 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. find-cycles find-cycles Public

   Python/Jupyter Notebook code that utilizes the NetworkX package to locate cyclic structures within an MD simulation

   Jupyter Notebook

5. Gaussian-External-CFOUR Gaussian-External-CFOUR Public

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

   Shell 2 1

6. 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