TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include:
- Full support for both NVIDIA Tesla and Fermi GPUs
- Restricted and Unrestricted Hartree-Fock and grid-based Kohn-Sham energy and gradient calculations
- Various DFT functionals (BLYP, B3LYP, PBE, revPBE) and DFT grids (800 - 80,000 grid points per atom)
Static and dynamical DFT grids
Empirical dispersion correction (DFT-D3 and DFT-D2) - Geometry optimization and transition state search (including constraints)
- Ab initio molecular dynamics (NVE, NVT ensembles)
Reversible Born-Oppenheimer dynamics
Spherical boundary conditions - Support of multiple-GPU systems
- Single/Dynamical/Double precision accuracy
- Up to 1000 times faster than conventional CPU-based codes
- Designed for large molecules - reads/writes PDB files directly
- QM/MM treatment of surrounding water molecules using TIP3P force field
- Natural bond orbital analysis through integration with NBO6
Our beta test program was hugely successful - over 4,000 copies of the beta were downloaded by interested parties. The beta program is now closed and TeraChem is in production release. Many thanks to the beta testers who provided helpful feedback!
See Table 1 in TeraChem User's Guide for a complete list of TeraChem capabilities
More information about the TeraChem Development Road-Map on our forum