Hardware
Thelio Major
Custom System76 workstation with a 64-core (128-thread) AMD Ryzen Threadripper 7980X CPU, 8 GB AMD Radeon RX 7600 GPU, 256 GB DDR5 RAM, and 12 TB of high-speed SSD storage (4 TB system + 8 TB data).
Software
WebMO
WebMO provides a user-friendly web interface for running advanced computational chemistry software, making powerful tools accessible to students and non-specialists directly through their browser. Please see Prof. Knepp for login instructions.
Gaussian 16
Gaussian 16 is the most recent version in the Gaussian program series and offers advanced capabilities for electronic structure modeling.
ORCA
ORCA is a versatile and widely used quantum chemistry software package developed by the group of Prof. Frank Neese. It is freely available for academic use.
LAMMPS
LAMMPS is a free classical molecular dynamics code for modeling molecules and materials.