Folders containing simulation setup and outputs conducted by William Wang under Prof. Robert Topper from July 2023 to September 2024. Simulations included Monte Carlo TransRot simulations for hydrogen fluoride (HF) & noble gas clusters and quantum optimizations of the HF₆ cluster using GAMESS and PSI4. TransRot 1.6.3 was used for the simulations.
Noble gas cluster simulations outputs were used to verify the accuracy of the Lennard-Jones potential model developed as outlined in the official TransRot GitHub repository wiki here and here.
Hydrogen fluoride simulation outputs, in particular for the HF₆ cluster, were referenced in a talk given at the 2024 ACS Fall Conference titled "TransRot: An open-source project for simulated annealing Monte Carlo calculations of molecular clusters, microhydrated species, and surface adsorbates" (slides).
Refer to the official TransRot repository for the most updated source code and licensing information.