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).
ACCESS is a program established and funded by the U.S. National Science Foundation to help researchers and educators, with or without supporting grants, to utilize the nation’s advanced computing systems and services.
Software
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 is the most recent version in the Gaussian program series and offers advanced capabilities for electronic structure modeling.
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.
The CRYSTAL23 package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems.
Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
LAMMPS is a free classical molecular dynamics code for modeling molecules and materials.