Quantum chemistry computer programs
Encyclopedia
Quantum chemistry computer programs are used in computational chemistry
to implement the methods of quantum chemistry
. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory
(DFT), molecular mechanics
or semi-empirical quantum chemistry methods. The programs include both open source
and commercial software. Most of them are large, often containing several separate programs, and have developed over many years.
The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.
† “Academic”: academic (no cost) license possible upon request; “Commercial”: commercially distributed.
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow the simulation of systems with lower dimensionality within a supercell. Specified here is the capability for actual simulation within lower periodicity.
1 The CAMPOS project (which includes Dacapo) states that all code is GPL. The Dacapo distribution itself does not contain any license information.
2 Through interface to TINKER
3 Through Ascalaph
4 Through interface to MOPAC
5 Using exact exchange DFT
6 Distributed with Quantum ESPRESSO
7 Web service integrating MPQC
.
8 TeraChem
is the first fully GPU-accelerated quantum chemistry
software.
9 Atomistix ToolKit
also contains finite-bias NEGF electron transport calculations with open boundary conditions.
10 Through CRYSCOR program.
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
to implement the methods of quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(DFT), molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
or semi-empirical quantum chemistry methods. The programs include both open source
Open source
The term open source describes practices in production and development that promote access to the end product's source materials. Some consider open source a philosophy, others consider it a pragmatic methodology...
and commercial software. Most of them are large, often containing several separate programs, and have developed over many years.
The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.
| Package | License† | Lang. Programming language A programming language is an artificial language designed to communicate instructions to a machine, particularly a computer. Programming languages can be used to create programs that control the behavior of a machine and/or to express algorithms precisely.... |
Basis Basis set (chemistry) A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in that they are centered on atoms. Otherwise, the... |
Periodic‡ | Mol. mech. Molecular mechanics Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields... |
Semi-emp. | HF | Post-HF | DFT Density functional theory Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by... |
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| ABINIT ABINIT ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License. ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from... |
GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | 3d | |||||
| ACES II ACES (computational chemistry) Aces II is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| ACES II MAB ACES (computational chemistry) Aces II is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| ACES III ACES (computational chemistry) Aces II is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations... |
GPL | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... /C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| ADF Amsterdam Density Functional Amsterdam Density Functional is a program for first-principles electronic structure calculations that makes use of density functional theory . ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
STO Slater-type orbital Slater-type orbitals are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930.... |
4 | |||||
| Atomistix ToolKit Atomistix ToolKit Atomistix ToolKit is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise A/S following the Atomistix bankruptcy.... (ATK) |
Commercial | C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... /Python Python (programming language) Python is a general-purpose, high-level programming language whose design philosophy emphasizes code readability. Python claims to "[combine] remarkable power with very clear syntax", and its standard library is large and comprehensive... |
NAO/EHT Extended Huckel method The extended Hückel method is a semiempirical quantum chemistry method, developed by Roald Hoffmann since 1963. It is based on the Hückel method but, while the original Hückel method only considers pi orbitals, the extended method also includes the sigma orbitals.The extended Hückel method can be... |
3d9 | |||||
| BigDFT | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
Wavelet Wavelet A wavelet is a wave-like oscillation with an amplitude that starts out at zero, increases, and then decreases back to zero. It can typically be visualized as a "brief oscillation" like one might see recorded by a seismograph or heart monitor. Generally, wavelets are purposefully crafted to have... |
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| CADPAC CADPAC CADPAC, the Cambridge Analytic Derivatives Package, is a suite of programs for ab initio computational chemistry calculations. It has been developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E.... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| CASINO CASINO CASINO is a quantum Monte Carlo program developed in the Theory of Condensed Matter group at the Cavendish Laboratory in Cambridge. CASINO can be used to perform variational quantum Monte Carlo and diffusion quantum Monte Carlo calculations for both periodic and non-periodic systems.... (QMC) |
Academic | Fortran 95 | GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... / PW / Spline / Grid / STO |
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| CASTEP CASTEP CASTEP is a commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles... |
Academic (UK) / Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | 3d | 5 | ||||
| CFOUR ACES (computational chemistry) Aces II is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| COLUMBUS COLUMBUS COLUMBUS is a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files. The programs focus on extended multi-reference calculations of atomic and molecular ground and excited states... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| CONQUEST CONQUEST CONQUEST is a linear scaling, or O, density functional theory electronic structure code. The code is designed to perform DFT calculations on very large systems containing many thousands of atoms. It can be run at different levels of precision ranging from ab initio tight binding up to full DFT... |
Academic | Fortran 90 | NAO/Spline | 3D | 5 | ||||
| COSMOS | Commercial | ||||||||
| CP2K CP2K CP2K is a freely available program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems... |
GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Fortran 95 | Hybrid GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... / PW |
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| CPMD CPMD The Car–Parrinello Molecular Dynamics,, also known as CPMD, is a method to follow the classical motion of point-like atomic nuclei in time, i.e. for performing molecular dynamics , while at the same time solving ab-initio and efficiently the quantum mechanical motion of electrons... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | ||||||
| CRYSTAL CRYSTAL CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals , slabs and polymers using translational symmetry, but it can also be used for single molecules. It is written by V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison,... |
Academic (UK) / Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
10 | |||||
| DACAPO DACAPO DACAPO is an ab-initio quantum mechanical molecular dynamics code using pseudopotentials and a plane wave basis set. It has been developed at the institute of physics at the Technical University of Denmark. It is part of The CAMP Open Software project .Currently the Dacapo software must be used... |
GPL ? GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... 1 |
Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | 3d | |||||
| DALTON | Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| DFTB+ | Academic / Commercial | Fortran 95 | NAO | ||||||
| DFT++ | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
PW / Wavelet Wavelet A wavelet is a wave-like oscillation with an amplitude that starts out at zero, increases, and then decreases back to zero. It can typically be visualized as a "brief oscillation" like one might see recorded by a seismograph or heart monitor. Generally, wavelets are purposefully crafted to have... |
3d | |||||
| DIRAC Dirac (program) Dirac is a relativistic ab initio quantum chemistry program. The full name is "Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations", in short PAM Dirac... |
Academic | Fortran 77, Fortran 90, C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| DMol3 | Commercial | Numeric AOs | 3d | ||||||
| ELK EXCITING Exciting is a state-of-the-art full-potential linearized augmented plane wave code which uses quantum mechanics, specifically density functional theory , to determine the physical properties of solids and molecules... |
GPL | Fortran 95 | FP-LAPW | 3d | |||||
| ErgoSCF | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| EXCITING EXCITING Exciting is a state-of-the-art full-potential linearized augmented plane wave code which uses quantum mechanics, specifically density functional theory , to determine the physical properties of solids and molecules... |
GPL | Fortran 95 | FP-LAPW | 3d | |||||
| FLEUR | Academic | Fortran 95 | FP-(L)APW+lo | 3d, 2d, 1d | |||||
| FHI-aims | Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
NAO | ||||||
| FreeON FreeON FreeON is an experimental, open source suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent IO is supported with HDF5. FreeON should compile with... |
GPL | Fortran 95 | GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| Firefly / PC GAMESS PC GAMESS PC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab... |
Academic | GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
3 | ||||||
| GAMESS (UK) GAMESS (UK) GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS and GAMESS variants, which now differ significantly... |
Academic (UK) / Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| GAMESS (US) GAMESS (US) GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
2 | |||||
| GAUSSIAN GAUSSIAN Gaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| GPAW | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Python Python (programming language) Python is a general-purpose, high-level programming language whose design philosophy emphasizes code readability. Python claims to "[combine] remarkable power with very clear syntax", and its standard library is large and comprehensive... / C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... |
Grid / NAO | 5 | |||||
| hBar Lab7 | Commercial | GTO | |||||||
| HiLAPW | FLAPW | 3d | |||||||
| JAGUAR JAGUAR JAGUAR is an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems... |
Commercial | GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| MADNESS MADNESS MADNESS is a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multiresolution analysis and separated representations.There are three main components to MADNESS... |
GPL | C++ | Wavelet Wavelet A wavelet is a wave-like oscillation with an amplitude that starts out at zero, increases, and then decreases back to zero. It can typically be visualized as a "brief oscillation" like one might see recorded by a seismograph or heart monitor. Generally, wavelets are purposefully crafted to have... |
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| MISSTEP | GPL | C++ | PW | ||||||
| MOLCAS MOLCAS MOLCAS is an ab initio computational chemistry program, developed at Lund University in collaboration with others. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in particular, designed to... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO | ||||||
| MOLPRO MOLPRO MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO | ||||||
| MOPAC MOPAC In computational chemistry, MOPAC is a popular computer program designed to implement semi-empirical quantum chemistry algorithms, such as MINDO, MNDO, AM1, PM3, PM5, and . It was largely written in the group of Michael Dewar at University of Texas, Austin... |
Academic / Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
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| MPQC MPQC MPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides... |
LGPL GNU Lesser General Public License The GNU Lesser General Public License or LGPL is a free software license published by the Free Software Foundation . It was designed as a compromise between the strong-copyleft GNU General Public License or GPL and permissive licenses such as the BSD licenses and the MIT License... |
C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO | ||||||
| NWChem NWChem NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to... |
ECL v2 Educational Community License The Educational Community License is a free and open source license based on the Apache license and created with the specific needs of the academic community in mind.... |
Fortran 77 / C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... |
GTO, PW | Yes(PW) No(GTO) | |||||
| Octopus | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Fortran 95, C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... , OpenCL OpenCL OpenCL is a framework for writing programs that execute across heterogeneous platforms consisting of CPUs, GPUs, and other processors. OpenCL includes a language for writing kernels , plus APIs that are used to define and then control the platforms... |
Grid | ||||||
| ONETEP ONETEP ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal generalized Wannier functions expressed in terms of periodic cardinal sine functions, which are in turn equivalent to a basis of plane-waves... |
Academic (UK) / Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | 5 | |||||
| OpenAtom OpenAtom OpenAtom is a massively parallel quantum chemistry application written in Charm++ for simulations on supercomputers. Its developmental version was called LeanCP. Many important problems in material science, chemistry, solid-state physics, and biophysics require a modeling approach based on... |
Academic | Charm++ Charm++ Charm++ is a parallel object-oriented programming language based on C++ and developed in the Parallel Programming Laboratory at the University of Illinois. Charm++ is designed with the goal of enhancing programmer productivity by providing a high-level abstraction of a parallel program while at the... (C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... ) |
DVR | ||||||
| OpenMX | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... |
NAO | 3d | |||||
| ORCA | Academic | C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| PLATO | Academic | NAO | |||||||
| PQS PQS (chemical) PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site... |
Commercial | ||||||||
| Priroda-06 | Academic | GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| PSI PSI (computational chemistry) PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III . It performs high-accuracy quantum computations on small to medium-sized molecules.... |
GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... / C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| PWscf PWscf PWscf is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License.... 6 |
GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | 3d | |||||
| PyQuante PyQuante PyQuante is an open-source suite of programs for developing quantum chemistry methods using Gaussian type orbital basis sets. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed, and also uses and requires the NumPy linear... |
BSD BSD licenses BSD licenses are a family of permissive free software licenses. The original license was used for the Berkeley Software Distribution , a Unix-like operating system after which it is named.... |
Python Python (programming language) Python is a general-purpose, high-level programming language whose design philosophy emphasizes code readability. Python claims to "[combine] remarkable power with very clear syntax", and its standard library is large and comprehensive... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| Q-Chem Q-Chem Q-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory , coupled cluster , configuration interaction and other advanced electronic structure methods... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... / C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| Quantemol-N Quantemol Quantemol Ltd is based in University College London initiated by Professor Jonathan Tennyson FRS and Dr. Daniel Brown in 2004. The company initially developed a unique software tool, Quantemol-N, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to... |
Academic / Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO | ||||||
| Quantum ESPRESSO | GPL GNU General Public License The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project.... |
Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | 3d | |||||
| RSPt | Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... / C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... |
FP-LMTO | 3d | |||||
| SPARTAN Spartan (software) SPARTAN is a molecular modeling and computational chemistry application from . It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree-Fock models, and thermochemical recipes including T1.... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... / C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... / C++ C++ C++ is a statically typed, free-form, multi-paradigm, compiled, general-purpose programming language. It is regarded as an intermediate-level language, as it comprises a combination of both high-level and low-level language features. It was developed by Bjarne Stroustrup starting in 1979 at Bell... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| SIESTA SIESTA (computer program) SIESTA is an original method and a software implementation for performing electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.... |
Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
NAO | 3d | |||||
| TB-LMTO | Academic | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
LMTO | 3d | |||||
| TERACHEM TeraChem TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as Graphics Processing Units . The computational algorithms have been completely redesigned to exploit massive parallelism of CUDA-enabled NVIDIA GPUs... 8 |
Commercial | C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... /CUDA |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| TURBOMOLE TURBOMOLE TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
GTO Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions... |
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| VASP Vienna Ab-initio Simulation Package The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics using either Vanderbilt pseudopotentials, or the Projector Augmented Wave Method, and a plane wave basis set... |
Academic(AT)/ Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... |
PW | ||||||
| WIEN2k WIEN2k The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential augmented plane-wave and local-orbitals [FP-APW+lo] basis set to solve the Kohn–Sham equations of density functional theory.WIEN2k was... |
Commercial | Fortran Fortran Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing... / C C (programming language) C is a general-purpose computer programming language developed between 1969 and 1973 by Dennis Ritchie at the Bell Telephone Laboratories for use with the Unix operating system.... |
FP-(L)APW+lo | 3d |
† “Academic”: academic (no cost) license possible upon request; “Commercial”: commercially distributed.
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow the simulation of systems with lower dimensionality within a supercell. Specified here is the capability for actual simulation within lower periodicity.
1 The CAMPOS project (which includes Dacapo) states that all code is GPL. The Dacapo distribution itself does not contain any license information.
2 Through interface to TINKER
TINKER
TINKER is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers...
3 Through Ascalaph
4 Through interface to MOPAC
MOPAC
In computational chemistry, MOPAC is a popular computer program designed to implement semi-empirical quantum chemistry algorithms, such as MINDO, MNDO, AM1, PM3, PM5, and . It was largely written in the group of Michael Dewar at University of Texas, Austin...
5 Using exact exchange DFT
Hybrid functional
Hybrid functionals are a class of approximations to the exchange-correlation energy functional in density functional theory that incorporate a portion of exact exchange from Hartree-Fock theory with exchange and correlation from other sources...
6 Distributed with Quantum ESPRESSO
7 Web service integrating MPQC
MPQC
MPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides...
.
8 TeraChem
TeraChem
TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as Graphics Processing Units . The computational algorithms have been completely redesigned to exploit massive parallelism of CUDA-enabled NVIDIA GPUs...
is the first fully GPU-accelerated quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
software.
9 Atomistix ToolKit
Atomistix ToolKit
Atomistix ToolKit is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise A/S following the Atomistix bankruptcy....
also contains finite-bias NEGF electron transport calculations with open boundary conditions.
10 Through CRYSCOR program.
Further programs
- AIMPRO
- Ascalaph DesignerAscalaph DesignerAscalaph Designer is a general purpose molecular modelling package for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling NWChem, Firefly, CP2K and MDynaMix...
- PWPAWPwpawPWPAW A Projector Augmented Wave code for electronic structure calculation. It is a free software package, distributed under the copyleft GNU General Public License. It is a plane wave implementation of the Projector Augmented Wave method developed by Peter E Blochl for electronic structure...
/ Atompaw - deMon2K
- DFTB+
- Fireball
- PARATECPARATECPARATEC is a package that performs ab-initio quantum-mechanical total energy calculations using pseudopotentials and a plane wave basis set...
- PARSECPARSECPARSEC is a package designed to perform electronic structure calculations of solids and molecules using density functional theory . The acronym stands for Pseudopotential Algorithm for Real-Space Electronic Calculations....
- Petot
- QMCPACK
- Socorro
- S/PHI/nX
- SPR-KKR