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TeraChem is the first computational chemistry software written entirely from scratch to benefit from new processors such as GPUs. The computational algorithms are fully designed to take advantage of the huge overlap of CUDA enabled Nvidia GPUs. The main development began at the University of Illinois at Urbana-Champaign. Due to the high potential of the technology developed, this software accelerated the subsequent GPU commercialization. PetaChem is dedicated to the empowerment of quantum chemistry and the first dynamics of principles for molecular materials and biological molecules. Their focus is speed, and they do so by redesigning modern algorithms for processors such as NVIDIA\’s CUDA-enabled GPU architecture. Initial molecular dynamics simulation (1ps) is performed using TeraChem on the desktop.

Features and Features of TeraChem:

  • Supports multiple GPU systems
  • Full support for basic functions s, p and d
  • Predictive Time Dependency Theory (TDDFT) and CI Singles (CIS)
  • QM / MM Treatment of molecules around water using TIP3P force field
  • Geometry optimization (L-BFGS, conjugate and spin gradient) and transition state search
  • Static and dynamic DFT networks, empirical dispersion correction (DFT-D3 and DFT-D2)
  • Calculation of Hartley Fock based and unconstrained Kohn-Sham gradients
  • Full support for NVIDIA GeForce / Tesla processors (Fermi, Kepler, Maxwell, Pascal)
  • Different 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 system  

System requirements : GNU / Linux x86_64, GPU with CUDA capability 2.0, 3.0, 3.5, 3.7, or 5.0



Installation guide

Listed in Readme file.

Version 1.93 does not require activation.

download link

Download TeraChem_1.93P Linux64

Download TeraChem_1.91 Linux64

File password (s):


474 MB

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