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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