Description
TeraChem is the first computational chemistry software written entirely to take advantage of new processors such as GPUs. The computational algorithms are designed to fully take advantage of the massive overlap of CUDA enabled Nvidia GPUs. Main development began at the University of Illinois at Urbana-Champaign. Due to the high potential of the developed technology, this software accelerated subsequent GPU commercialization. PetaChem is dedicated to the empowerment of quantum chemistry and the first dynamics of theories for molecular materials and biological molecules. Their focus is on speed, and they do this by redesigning modern algorithms for processors like NVIDIA’s CUDA-enabled GPU architecture. Initial molecular dynamics simulations (1PS) are performed using TeraCam on desktop.
Features and Characteristics of TerraCam:
- Supports multiple GPU systems
- Full support for basic functions S, P and D
- Predictive Time Dependence Theory (TDDFT) and CI Singleton (CIS)
- QM/MM treatment of molecules around water using the TIP3P force field
- Geometry optimization (L-BFGS, conjugate and spin gradients) and transition state search
- Static and dynamic DFT networks, empirical dispersion corrections (DFT-D3 and DFT-D2)
- Calculation of Hartley Fock based and unrestricted Kohn–Sham gradients
- Full support for NVIDIA GeForce/Tesla processors (Fermi, Kepler, Maxwell, Pascal)
- Various DFT types including weak functions (BLYP, B3LYP, PBE, PBB0, ωPBE, ωPBEh, ωB97x, ωB97x, camB3LYP etc.) and DFT networks (800 to 80,000 network points per atom)
Required systems
System Requirements : GNU/Linux x86_64, GPU with CUDA capability 2.0, 3.0, 3.5, 3.7, or 5.0
Pictures
installation Guide
Listed in the readme file.
Version 1.93 does not require activation.
download link
Download TeraCam_1.93p Linux64
File Password: free download software
size
474 MB