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, unrestricted, and restricted open shell Hartree-Fock and grid-based Kohn-Sham energy and gradient calculations
• Full support of s, p and d-type basis functions
• Various DFT functionals, including range-corrected and Coulomb attenuated functionals (BLYP, B3LYP, PBE, PBE0, ωPBE, ωPBEh, ωB97, ωB97x, camB3LYP, etc) 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 (L-BFGS, Conjugate gradient, Steepest descent) and transition state search
  • The optimization can be carried out either in Cartesian or internal coordinates as specified in the start file (all input geometries are provided in Cartesians). The Cartesian → internal → Cartesian coordinate transformation is performed automatically whenever required.
  • Constrained optimization with frozen atoms, constrained bond lengths, angles, and dihedrals.
• Ab initio molecular dynamics (NVE, NVT ensembles)
  • Time reversible Born-Oppenheimer dynamics
  • Spherical boundary conditions
• Support of multiple-GPU systems
• Single/Dynamical/Double precision accuracy
• QM/MM treatment of surrounding water molecules using TIP3P force field
• Natural bond orbital analysis through integration with NBO6
• Polarizabilities for HF and closed-shell DFT methods