TeraChem is the first computational chemistry software written entirely from scratch to take advantage of new stream processors such as graphics processors (GPUs). The computational algorithms are fully designed to take advantage of the massive overlap of CVDA-enabled Nvidia GPUs. Major development began at the University of Illinois at Urbana-Champaign. Due to the high potential of the developed technology, this GPU accelerator software was subsequently commercialized. PetaChem is dedicated to the empowerment of quantum chemistry and the first dynamics of principles for molecular materials and biological molecules. Their focus is on speed, and they do so by redesigning modern algorithms for processors such as NVIDIA’s CUDA-enabled GPU architecture. The initial molecular dynamics simulation (1ps) per hour is performed using TeraChem on the desktop.
TeraChem Features and Features:
- Supports multiple GPU systems
- Full support for basic functions s, p and d
- Applied theory of time-dependent density (TDDFT) and CI Singles (CIS)
- QM / MM Treatment of molecules around water using TIP3P force field
- Geometry optimization (L-BFGS, conjugate and sharp gradient) and transition mode search
- Static and dynamic DFT networks, experimental scatter correction (DFT-D3 and DFT-D2)
- Calculate the Kohn-Sham energy and gradient based on Hartley Fok finite and unlimited
- Full support for NVIDIA GeForce / Tesla processors (Fermi, Kepler, Maxwell, Pascal)
- Various types of DFTs, including poor performance (BLYP, B3LYP, PBE, PBB0, ωPBE, ωPBEh, ωB97, ωB97x, camB3LYP, etc.) and DFT networks (800 to 80,000 network points per atom)
Listed in the Readme file.
Version 1.93 does not require activation.