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).
Mac Mini
Base M4 Mac mini with a 10-core CPU, 10-core GPU, 16 GB unified memory, 256 GB SSD, and a 16-core Neural Engine.
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.
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.