TeraChem

Key takeaways

TeraChem belongs to chemistry; place it in that map before memorising details.
Learn the definition first, then one example that makes the definition concrete.
Connect TeraChem to a quantity you can measure, compute or draw — that is where exam questions come from.
Reproduce the core statement of TeraChem from memory before moving on to harder problems.

Reference excerpt

TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.

Core features TeraChem is capable of fast ab initio molecular dynamics and can utilize density functional theory (DFT) methods for nanoscale biomolecular systems with hundreds of atoms. All the methods used are based on Gaussian orbitals, in order to improve performance on contemporary (2010s) computer hardware.

Press coverage Chemical and Engineering News (C&EN) magazine of the American Chemical Society first mentioned the development of TeraChem in Fall 2008. Recently, C&EN magazine has a feature article covering molecular modeling on GPU and TeraChem. According to the 2010 post at the Nvidia blog, 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 a desktop machine with four (4) Tesla GPUs and GAMESS was running on a cluster of 256 quad core CPUs. 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 of polarization 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 Beta version with polarization functions for energy calculation (HF/DFT levels) as well as other improvements. TeraChem version 1.42 This version was first deployed at National Center for Supercomputing Applications' (NCSA) Lincoln supercomputer for National Science Foundation (NSF) TeraGrid users as announced in NCSA press release. 2010

TeraChem version 1.0 TeraChem version 1.0b The very first initial beta release was reportedly downloaded more than 4,000 times.

Publication list Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics I. 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 Units C. 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 Dynamics I. 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 Implementation I. 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 Evaluation I. S. Ufimtsev and T. J. Martinez Journal of Chemical Theory and Computation, Vol. 4, 222-231 (2008) Graphical Processing Units for Quantum Chemistry I. S. Ufimtsev and T. J. Martinez Computing in Science and Engineering, Vol. 10, 26-34 (2008) Preparation and characterization of stable aqueous higher-order fullerenes Nirupam Aich, Joseph R V Flora and Navid B Saleh Nanotechnology, Vol. 23, 055705 (2012) Filled Pentagons and Electron Counting Rule for Boron Fullerenes Kregg 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 Surfaces M. P. Andersson and S. L. S. Stipp Journal of Physical Chemistry C, Vol. 115, 10044–10055 (2011) Dispersion corrections in the boron buckyball and nanotubes Rosi 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 fullerene Xiao-Qian Wang Physical Review B 82, 153409 (2010) Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic Solvents Andrzej Eilmes Lecture Notes in Computer Science, 7136/2012, 276-284 (2012) State Equation of a Model Methane Clathrate Cage Ruben Santamaria, Juan-Antonio Mondragon-Sanchez and Xim Bokhimi J. Phys. Chem. A, ASAP (2012)

See also Quantum chemistry computer programs Molecular design software Molecule editor Comparison of software for molecular mechanics modeling List of software for Monte Carlo molecular modeling

References

Worked examples

Example 1 — a first encounter with TeraChem

Start with the simplest possible case. Write down what TeraChem claims or describes in one sentence, then invent the smallest concrete situation in which that sentence is true. In chemistry, the smallest case is usually a single object, a single equation or a single measurement. Check that every symbol or term in your sentence has a meaning in that case.

Example 2 — changing one variable

Take the situation from Example 1 and change exactly one quantity: double it, halve it, or set it to zero. Predict what should happen to TeraChem before you calculate. Comparing your prediction with the result is the fastest way to find out whether you understand the idea or only the words.

Example 3 — an exam-style question

Typical questions about TeraChem ask you to (a) state it precisely, (b) apply it to given data, and (c) explain a limitation. Practise writing all three answers in under five minutes; the third part is what separates a full-mark answer from an average one.

Applications of TeraChem

In research: TeraChem appears in chemistry research whenever the underlying quantities have to be modelled precisely. Papers usually cite it as a starting assumption and then explore where it breaks down.
In technology and industry: Engineering practice reuses TeraChem in design rules, simulations and safety margins. Knowing the idea lets you read a specification sheet and understand why the numbers look the way they do.
In the classroom: TeraChem is common in secondary-school and first-year university syllabi. It links to neighbouring topics Computational chemistry, Computational chemistry software, Electronic structure methods, so understanding it makes those chapters shorter.
In everyday life: Look for TeraChem outside the textbook — in sport, cooking, traffic, electronics or the sky above you. An example you found yourself is remembered far longer than one you were given.

How to study TeraChem in 20 minutes

Read the reference excerpt below once, without taking notes.
Close the page and write down what TeraChem means in your own words.
Compare your version with the excerpt and mark what you missed.
Work through the three examples above with pen and paper.
Explain TeraChem out loud to somebody else — or to Teacher Smith in the lgStudy chat.

Frequently asked questions

What is TeraChem in simple terms?

TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized.

Why does TeraChem matter?

Because it connects several chemistry ideas at once: it gives you a definition you can apply, a quantity you can calculate, and a way to check whether a result is plausible.

How should I study TeraChem?

Read the excerpt, restate it from memory, then work through the examples and applications listed on this page. The five-step study plan above takes about twenty minutes.

What does this page cover?

It gives you a compact reference excerpt plus original lgStudy explanations, examples, applications and study material on TeraChem.