Download Terachem 1.96 Linux x64
TeraChem software download is a specialized software in the field of computational chemistry designed to perform quantum calculations on graphics cards (GPUs). TeraChem petachem is general purpose quantum chemistry software designed to run on Nvidia CUDA-enabled GPU architectures under a 64-bit Linux operating system.
TeraChem is a GPU-accelerated electronic structure package primarily developed by the Martínez group and collaborators and owned by PetaChem, LLC. TeraChem helps scientists simulate molecules and chemical reactions accurately and much faster by using GPU power.
Main Applications of TeraChem software
- 1. Density Functional Theory (DFT) Calculations
- 2. Molecular Dynamics (MD) Simulations
- 3. Excited-State Calculations
- 4. Reaction Pathway and Transition State Search
- 5. Solvent Modeling
- 6. Battery and Materials Research
- 7. Catalysis Research
- 8. Drug Discovery and Medicinal Chemistry
- 9. Spectroscopic Property Prediction
- 10. Machine Learning in Chemistry
- Restricted, unrestricted, and restricted open shell Hartree-Fock and grid-based Kohn-Sham ground state energy and gradient calculations
- Time-dependent density functional theory (TDDFT) and Configurational interaction singles (CIS) treatment of excited state energies
- Various DFT functionals, including range-corrected and Coulomb attenuated functionals (BLYP, B3LYP, PBE, PBE0, wPBE, !PBEh, wB97, wB97x, camB3LYP, etc) and DFT grids (800 – 80,000 grid points per atom)
- Static grid (single grid used for the entire calculation) and dynamical grid (multigrid) integration.
- Empirical dispersion correction (DFT-D3 and DFT-D2)
- Transition state search (Nudged elastic band) in internal and Cartesian coordinates
- Ab initio molecular dynamics (NVE, NVT ensembles)
- Reversible Born-Oppenheimer dynamics
- Single/Dynamical/Double precision accuracy
- QM/MM treatment of surrounding water molecules using TIP3P force field
- Polarizabilities for HF and closed-shell DFT methods
- 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
TeraChem 1.93P Release Notes
- 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)
TeraChem 1.96 Release Notes
- 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
TeraChem software details:
- Supported operating systems: Linux
- File size: 2.5 GB + 470 MB
