TeraChem

TeraChem
Developer(s)	PetaChem
Initial release	May 2010;14 years ago
Stable release	1.93P / August 16, 2017;7 years ago
Written in	C,CUDA
Operating system	Linux
Platform	x86-64,NvidiaGPUs
Type	Molecular modelling
License	Proprietarycommercial software
Website	petachem

TeraChemis acomputational chemistry softwareprogram designed forCUDA-enabledNvidia GPUs.The initial development started at theUniversity of Illinois at Urbana-Champaignand was subsequently commercialized. It is currently distributed by PetaChem, LLC, located inSilicon Valley.^[1]As of 2020, the software package is still under active development.

Core features

TeraChem is capable of fastab initiomolecular dynamicsand can utilizedensity functional theory(DFT) methods fornanoscalebiomolecularsystems with hundreds ofatoms.^[2]All the methods used are based onGaussian orbitals,in order to improve performance on contemporary (2010s)computer hardware.^[3]

Press coverage

Chemical and Engineering News(C&EN) magazine of theAmerican Chemical Societyfirst mentioned the development of TeraChem in Fall 2008.^[4]
Recently^[ambiguous],C&EN magazine has a feature article coveringmolecular modeling on GPUand TeraChem.^[5]
According to the 2010 post at theNvidiablog, TeraChem has been tested to deliver 8-50 times better performance than General Atomic and Molecular Structure System (GAMESS). In that benchmark, TeraChem was executed on adesktopmachine with four (4) Tesla GPUs and GAMESS was running on a cluster of 256 quad core CPUs.^[6]
TeraChem is available for free via GPU Test Drive.

Major release history

2017

TeraChem version 1.93P

Support for Maxwell and Pascal GPUs (e.g. Titan X-Pascal, P100)

Use of multiple basis sets for different elements $multibasis

Use of polarizable continuum methods for ground and excited states

2016

TeraChem version 1.9

Support for Maxwell cards (e.g., GTX 980, Titan X)

Effective core potentials (and gradients)

Time-dependent density functional theory

Continuum solvation models (COSMO)

2012

TeraChem version 1.5

Full support ofpolarization functions:energy, gradients, ab initio dynamics and range-corrected DFT functionals (CAMB3LYP, wPBE, wB97x)

2011

TeraChem version 1.5a (pre-release)

Alpha version with the full support of d-functions: energy, gradients, ab initio dynamics

TeraChem version 1.43b-1.45b

Betaversion withpolarization functionsfor energy calculation (HF/DFT levels) as well as other improvements.

TeraChem version 1.42

This version was first deployed atNational Center for Supercomputing Applications' (NCSA)Lincolnsupercomputer forNational Science Foundation(NSF)TeraGridusers as announced inNCSA press release.

2010

TeraChem version 1.0
TeraChem version 1.0b

The very first initialbeta releasewas reportedly downloaded more than 4,000 times.

Publication list

Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular DynamicsI. S. Ufimtsev, N. Luehr and T. J. Martinez Journal of Physical Chemistry Letters, Vol. 2, 1789-1793 (2011)
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing UnitsC. M. Isborn, N. Luehr, I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 1814-1823 (2011)
Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)N. Luehr, I. S. Ufimtsev, and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 7, 949-954 (2011)
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients and First Principles Molecular DynamicsI. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 2619-2628 (2009)
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent Field ImplementationI. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 5, 1004-1015 (2009)
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral EvaluationI. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 4, 222-231 (2008)
Graphical Processing Units for Quantum ChemistryI. S. Ufimtsev and T. J. Martinez Computing in Science and Engineering, Vol. 10, 26-34 (2008)
Preparation and characterization of stable aqueous higher-order fullerenesNirupam Aich, Joseph R V Flora and Navid B Saleh Nanotechnology, Vol. 23, 055705 (2012)
Filled Pentagons and Electron Counting Rule for Boron FullerenesKregg D. Quarles, Cherno B. Kah, Rosi N. Gunasinghe, Ryza N. Musin, and Xiao-Qian Wang Journal of Chemical Theory Computation, Vol. 7, 2017–2020 (2011)
Sensitivity Analysis of Cluster Models for Calculating Adsorption Energies for Organic Molecules on Mineral SurfacesM. P. Andersson and S. L. S. Stipp Journal of Physical Chemistry C, Vol. 115, 10044–10055 (2011)
Dispersion corrections in the boron buckyball and nanotubesRosi N. Gunasinghe, Cherno B. Kah, Kregg D. Quarles, and Xiao-Qian Wang Applied Physics Letters 98, 261906 (2011) *Structural and electronic stability of a volleyball-shaped B80 fullereneXiao-Qian Wang Physical Review B 82, 153409 (2010)
Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic SolventsAndrzej Eilmes Lecture Notes in Computer Science, 7136/2012, 276-284 (2012)
State Equation of a Model Methane Clathrate CageRuben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi J. Phys. Chem. A, ASAP (2012)

References

^"Home".petachem.
^"PetaChem".petachem.
^"TeraChem Userguide 1.41 | PDF | Molecular Orbital | Density Functional Theory".Scribd.
^"Unknown".^{[permanent dead link]}
^"Unknown".^{[permanent dead link]}
^"The world is parallel".

[1] "Home".petachem.

[2] "PetaChem".petachem.

[3] "TeraChem Userguide 1.41 | PDF | Molecular Orbital | Density Functional Theory".Scribd.

[4] "Unknown".^{[permanent dead link]}

[5] "Unknown".^{[permanent dead link]}

[6] "The world is parallel".

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Core features

Press coverage

Major release history

Publication list

See also

References