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 NVIDIA GeForce/Tesla GPUs (Fermi, Kepler, Maxwell and Pascal)
- 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)
- Time-dependent Density Functional Theory (TDDFT) and CI Singles (CIS)
- 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
See Table 1 in TeraChem User's Guide for a complete list of TeraChem capabilities