TeraChem is the first general purpose quantum chemistry software package designed ground up specifically to take advantage of the massively parallel CUDA architecture of NVIDIA GPUs. TeraChem currently supports density functional theory (DFT) and Hartree-Fock (HF) methods.

TeraChem is available to NSF supercomputing resource allocation recipients on NCSA's Lincoln cluster through TeraGrid.

Download and Installation

• Download TeraChem (PetaChem website)
• TeraChem User Guide

Benchmark Data

TeraChem supports multiple GPUs using p-threads and will soon be MPI enabled. A workstation with 4 Tesla GPUs running TeraChem outperforms 256 quad-core CPUs running GAMESS.

Data Courtesy of PetaChem

Technical Papers

• Papers describing TeraChem quantum chemistry software
• More publications on accelerating quantum chemistry applications using GPUs
• More publications on accelerating molecular dynamics applications using GPUs

Discussion Forums

• GPU computing communities on GPUcomputing.net

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