Skip to content

Release Notes

v1.9:

  • Effective core potentials are now supported

  • TeraChem runs on Maxwell GPUs (e.g., GTX980, Titan X)

  • Equilibrium PCM solvation (including both energies and gradients)

  • Frequency analysis was revamped and now allows restarting

  • Initial condition generation using Wigner/Husimi sampling

  • Tamm-Dancoff Time-dependent Density Functional Theory (TDDFT) and Configuration Interaction Singles (CIS). Both energies and gradients are available for CIS. Only energies are available for TDDFT.

  • Basis set and initial guess file formats changed to be more clear. Old basis set and initial guess files are no longer compatible.

v1.50K:

  • Fixed memory allocation problem which caused CUDA errors when running on multiple cards with shells that had few basis functions, e.g. when running with a single set of d functions over four cards.

  • Implemented workaround for NVIDIA’s texture bug (which caused Tesla C2075 and GeForce 580 GTX to hang randomly). Although we still do not recommend these cards, all tests so far suggest they can run TeraChem without errors.

  • Document the ability to use ghost atoms (atoms that have basis functions but no electrons or nucleus – used in computing basis set superposition error).

  • Document the ability to use matrix purification instead of diagonalization.

  • Added A-DIIS/DIIS convergence scheme

  • TeraChem runs on Kepler GPUs (e.g. Titan, K20)

v1.93P

  • Allow use of multiple basis sets for different elements $multibasis

  • Polarizable continuum methods for ground and excited states

  • TeraChem runs on Maxwell and Pascal GPUs (e.g. Titan X-Pascal, P100)