TeraChem is a

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...

software Software consists of computer programs that instruct the Execution (computing), execution of a computer. Software also includes design documents and specifications. The history of software is closely tied to the development of digital comput ...

program designed for

CUDA In computing, CUDA (Compute Unified Device Architecture) is a proprietary parallel computing platform and application programming interface (API) that allows software to use certain types of graphics processing units (GPUs) for accelerated gene ...

-enabled

Nvidia Nvidia Corporation ( ) is an American multinational corporation and technology company headquartered in Santa Clara, California, and incorporated in Delaware. Founded in 1993 by Jensen Huang (president and CEO), Chris Malachowsky, and Curti ...

GPUs A graphics processing unit (GPU) is a specialized electronic circuit designed for digital image processing and to accelerate computer graphics, being present either as a discrete video card or embedded on motherboards, mobile phones, personal ...

. The initial development started at the

University of Illinois at Urbana-Champaign The University of Illinois Urbana-Champaign (UIUC, U of I, Illinois, or University of Illinois) is a public land-grant research university in the Champaign–Urbana metropolitan area, Illinois, United States. Established in 1867, it is the f ...

and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in

Silicon Valley Silicon Valley is a region in Northern California that is a global center for high technology and innovation. Located in the southern part of the San Francisco Bay Area, it corresponds roughly to the geographical area of the Santa Clara Valley ...

. As of 2020, the software package is still under active development.

Core features

TeraChem is capable of fast ''

ab initio ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ("from") + , ablative singular of ("beginning"). Etymology , from Latin, literally "from the beginning", from ablative case of "entrance", "beginning", related t ...

molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamics ( ...

and can utilize

density functional theory Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

(DFT) methods for '' nanoscale'' biomolecular systems with hundreds of

atom Atoms are the basic particles of the chemical elements. An atom consists of a atomic nucleus, nucleus of protons and generally neutrons, surrounded by an electromagnetically bound swarm of electrons. The chemical elements are distinguished fr ...

s. All the methods used are based on Gaussian orbitals, in order to improve performance on contemporary (2010s)

computer hardware Computer hardware includes the physical parts of a computer, such as the central processing unit (CPU), random-access memory (RAM), motherboard, computer data storage, graphics card, sound card, and computer case. It includes external devices ...

Press coverage

Chemical and Engineering News ''Chemical & Engineering News'' (''C&EN'') is a weekly news magazine published by the American Chemical Society (ACS), providing professional and technical news and analysis in the fields of chemistry and chemical engineering.American Chemical Society The American Chemical Society (ACS) is a scientific society based in the United States that supports scientific inquiry in the field of chemistry. Founded in 1876 at New York University, the ACS currently has more than 155,000 members at all ...

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

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 Beta (, ; uppercase , lowercase , or cursive ; or ) is the second letter of the Greek alphabet. In the system of Greek numerals, it has a value of 2. In Ancient Greek, beta represented the voiced bilabial plosive . In Modern Greek, it represe ...

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 The National Center for Supercomputing Applications (NCSA) is a unit of the University of Illinois Urbana-Champaign, and provides high-performance computing resources to researchers in the United States. NCSA is currently led by Professor Bill ...

' (NCSA
Lincoln
supercomputer for

National Science Foundation The U.S. National Science Foundation (NSF) is an Independent agencies of the United States government#Examples of independent agencies, independent agency of the Federal government of the United States, United States federal government that su ...

(NSF)

TeraGrid TeraGrid was an e-Science grid computing infrastructure combining resources at eleven partner sites. The project started in 2001 and operated from 2004 through 2011. The TeraGrid integrated high-performance computers, data resources and tools, an ...

users as announced i
NCSA press release
2010 * TeraChem version 1.0 * TeraChem version 1.0b :The very first initial

beta release The software release life cycle is the process of developing, testing, and distributing a software product (e.g., an operating system). It typically consists of several stages, such as pre-alpha, alpha, beta, and release candidate, before the fi ...

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)

References

{{Chemistry software Molecular modelling Computational chemistry Computational chemistry software Electronic structure methods

Core features

Press coverage

Major release history

Publication list

See also

References