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Overview

TeraChem is general purpose quantum chemistry software designed to run on Nvidia CUDA-enabled GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include:

  1. Restricted, unrestricted, and restricted open shell Hartree-Fock and grid-based Kohn-Sham ground state energy and gradient calculations
  2. Time-dependent density functional theory (TDDFT) and Configuration Interaction Singles (CIS) treatment of excited state energies and gradients.
  3. Restricted ensemble Kohn-Sham, i.e. SI-SA-REKS(2/2), treatment of excited state energies and gradients.
  4. Full support of s, p and d-type atom-centered Gaussian basis functions, and effective core potentials with angular momentum of up to L=4.
  5. Various DFT functionals, including range-corrected and Coulomb attenuated functionals (BLYP, B3LYP, PBE, PBE0, \(\omega\)PBE, \(\omega\)PBEh, \(\omega\)B97, \(\omega\)B97x, camB3LYP, etc) and DFT grids (800 - 80,000 grid points per atom)
  6. Static grid (single grid used for the entire calculation) and dynamical grid (multigrid) integration.
  7. Empirical dispersion correction (DFT-D3 and DFT-D2)
  8. Polarizable Continuum Models for solvation
  9. Geometry optimization (L-BFGS, Conjugate gradient, Steepest descent)
    • 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.
    • Transition state search (Nudged elastic band) in internal and Cartesian coordinates
  10. Ab initio molecular dynamics (NVE, NVT ensembles)
    • Reversible Born-Oppenheimer dynamics
    • Spherical boundary conditions
  11. Support for multiple-GPU systems
  12. Single/Dynamical/Double precision accuracy
  13. QM/MM treatment of surrounding water molecules using the TIP3P1 force field
  14. Natural bond orbital analysis through integration with NBO6
  15. Polarizabilities for HF and closed-shell DFT methods
  16. Runs on up to 16 GPUs in the same node in parallel, not parallelized to run on multiple nodes
  17. Semiempirical methods including GFN-xTB. A unique feature of TeraChem is that all ab initio methods can be executed with semiempirical integrals (for example, semiempirical CASSCF). Also, the semiempirical integrals are GPU-accelerated.
  18. Connection with Amber for QM/MM calculations of biological molecules.

  1. W. L. Jorgensen, J. Chandrasekha, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79 926 (1983) ↩