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Computational Chemistry→Resources: Software Links
Software Links for Computational Chemistry*
  • ABINIT
    ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT). ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.

  • Avogadro
    Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.

  • Blue Obelisk

  • Chemistry Development Kit (CDK)
    The Chemistry Development Kit (CDK) is a collection of modular Java libraries for processing chemical information (Cheminformatics). The modules are free and open-source and are easy to integrate with other open-source or in-house projects.

  • CP2K
    CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW.

  • DP
    DP is a Linear Response TDDFT code, in Frequency-Reciprocal and Frequency-Real space, on a Plane Waves basis set.

  • FreeON
    FreeON: A Suite of Programs for Linear Scaling Quantum Chemistry.

  • ICM-Browser
    ICM-Browser provides a biologist or a chemist with direct access to the treasures of structural biology and protein families.It reads a variety of file formats directly from the database web-sites including: PDB, chemical, electron density maps, sequence and alignment files. ICM-Browser provides a rich professional molecular graphics environment with powerful representations of proteins, DNA and RNA, and multiple sequence alignments.

  • JOELib
    JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.

  • Open Babel
    Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

  • Firefly / PC GAMESS
    Firefly (previously known as the PC GAMESS) is a freely available ab initio and DFT computational chemistry program developed to offer high performance on Intel-compatible x86, AMD64, and EM64T processors. Firefly package is being developed by the Firefly Project Team. The project coordinator and leading developer is Dr. Alex A. Granovsky.

  • PyQuante
    PyQuante (Sourceforge Project Page) is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many “rate-determining” modules also written in C for speed. The resulting code, though not as fast as Jaguar, NWChem, Gaussian, or MPQC, is much easier to understand and modify. The goal of this software is not necessarily to provide a working quantum chemistry program (although it will hopefully do that), but rather to provide a well-engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine.

  • ViewMol3D

  • Yambo Code
    YAMBO is an open-source code released within the GPL licence. YAMBO implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE) and Time-Dependent Density Functional Theory (TDDFT), which allows for accurate prediction of fundamental properties as band gaps of semiconductors, band alignments, defect quasi-particle energies, optics and out-of-equilibrium properties of materials. The code resorts to previously computed electronic structure, usually at the Density Functional Theory (DFT) level and for this reason it is interfaced with two of the most used planewave DFT codes used in scientific community, Quantum ESPRESSO and Abinit.

  • ACES
    Advanced Concepts in Electronic Structure

  • ADF
    Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with our integrated GUI. ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and Slater Type orbital (STO) all-electron basis sets. With these features, ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.

  • Atomistix ToolKit
    ATK is a set of atomic-scale simulators, so-called calculators that can calculate properties of nano-scale systems. This first QuantumWise version of ATK, only includes semi-empirical calculators, implemented in the module Atomistix ToolKit Semi-Empirical(ATK-SE).The input format for ATK is NanoLanguage which is an extension to the Python scripting language. Compared to the previous version ATK-2008.10, the NanoLanguage syntax has been extended and slightly modified to provide better support for the use of different calculators. ATK supports simulations of isolated systems (molecules), periodic systems (crystals), and systems of the type bulk-nanodevice-bulk (device systems). In this new version, it is also possible to include continuum dielectric and metallic regions for all system types. For device systems, it is thus possible to calculate current-voltage characteristics of nano-scale transistors, i.e. systems where a number of electro-static gates are controlling the source-drain current.

  • Atomistix Virtual NanoLab
    Virtual NanoLab (VNL) is designed with ease-of-use in mind – you can focus on the properties of the system under investigation, and let the software handle the details of preparing input files for the calculations, running them, and analyzing the resulting data.

  • BALL
    BALL (Biochemical ALgorithms Library) is an application framework implemented in C++ that has been specifically designed for this purpose. It provides an extensive set of data structures as well as classes for Molecular Mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, and visualization.

  • Biskit
    Biskit is a modular, object-oriented Python library for structural bioinformatics research. It facilitates the manipulation and analysis of macromolecular structures, protein complexes, and molecular dynamics trajectories. For efficient number crunching, Biskit objects tightly integrate with numpy (Numeric Python). Biskit also offers a platform for the rapid integration of external programs and new algorithms into complex workflows. Calculations are thus often delegated to established programs like Xplor, Amber, Hex, DSSP, Fold-X, T-Coffee, TMAlign and Modeller; interfaces to further software can be added easily. Biskit also simplifies the parallelisation of calculations via PVM (Parallel Virtual Machine).

  • CPMD
    The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

  • CASTEP
    CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.

  • Chemical Workbench
    Chemical WorkBench is a software for kinetic mechanism analysis and device/reactor scale kinetic modeling of processes in gases, plasma and at the gas-solid interfaces.

  • ANSYS Chemkin Enterprise
    ANSYS Chemkin Enterprise provides all the tools for fast, accurate combustion and reaction flow simulations bundled into a single license. The package includes detailed fuel models with broad and deep simulation software whose hallmark is accuracy and best-practice methodologies. These tools help you achieve your performance and fuel efficiency goals cost-effectively and without compromising time to solution. You can reduce chemistry analysis time by orders of magnitude, virtually eliminating the bottleneck that chemistry integration normally produces during the simulation process. Faster time to solution means you can spend more effort exploring design alternatives, conducting experiments, understanding where and why problems occur and explaining observations without sacrificing accuracy.

  • COLUMBUS
    COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.

  • CONQUEST
    ConQuest is the primary program for searching and retrieving information from the Cambridge Structural Database (CSD). Local in-house databases generated using PreQuest can also be searched alongside the CSD using ConQuest. ConQuest provides an extensive range of flexible search options enabling you to discover the knowledge contained within more than 1 million crystal structures.

  • CRYSTAL
    A comprehensive tool for solid state chemistry and physics

  • Dalton
    The Dalton suite consists of two separate executables, Dalton and LSDalton. The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory, whereas LSDalton is a linear-scaling HF and DFT code suitable for large molecular systems, now also with some CCSD capabilites.

  • Dirac
    The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.

  • Exciting
    exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons. A particular focus are excited states within many-body perturbation theory.

  • Extensible Computational Chemistry Environment (ECCE)
    The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies.

  • Gabedit
    Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem. It can display a variety of calculation results including support for most major molecular file formats. The advanced "Molecule Builder" allows to rapidly sketch in molecules and examine them in 3D. Graphics can be exported to various formats, including animations.

  • GAMESS (UK)
    GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.

  • GAMESS (US)
    The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

  • Gaussian 16
    Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available. You can use it to investigate the real-world chemical problems that interest you, in all of their complexity, even on modest computer hardware.

  • Ghemical
    Ghemical is computational chemistry package, which is licensed under GNU GPL. Ghemical is implemented using the C++ programming language, and it has a graphical user interface which utilizes the OpenGL graphics interface and the GTK+ multiplatform widget library.

  • JME Molecular Editor
    JME Molecular Editor is a Java applet which allows to draw / edit molecules and reactions (including generation of substructure queries) and to depict molecules directly within an HTML page. Editor can generate Dayligh SMILES or MDL mol file of created structures.

  • Khimera
    Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. The primary users are researchers and engineers, involved into kinetic models development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy and microelectronics areas.

  • MADNESS
    Multiresolution Adaptive Numerical Environment for Scientific Simulation. MADNESS provides a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multi-resolution analysis and novel separated representations. There are three main components to MADNESS. At the lowest level is a new petascale parallel programming environment that increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as MPI and Global Arrays. The numerical capabilities built upon the parallel tools provide a high-level environment for composing and solving numerical problems in many (1-6+) dimensions. Finally, built upon the numerical tools are new applications with initial focus upon chemistry, atomic and molecular physics, material science, and nuclear structure.

  • MOLCAS
    MOLCAS is a quantum chemistry software developed by scientists to be used by scientists. MOLCAS is a research product and it is used as a platform by the Lund quantum chemistry group in their work to develop new and improved computational tools in quantum chemistry. Most of the codes in the software have newly developed features and the user should not be surprised if a bug is found now and then. The basic philosophy behind MOLCAS is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.

  • MOLDEN
    Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying Molecular Orbitals, the electron density and the Molecular minus Atomic density. Either the spherically averaged atomic density or the oriented ground state atomic density can be subtracted for a number of standard basis sets. Molden supports contour plots, 3-d grid plots with hidden lines and a combination of both. It can write a variety of graphics instructions; postscript, XWindows, VRML, povray, OpenGL, tekronix4014, hpgl, hp2392 and Figure. Both Xwindows and OpenGL versions of Molden are also capable of importing and displaying of chemx, PDB, and a variety of mopac/ampac files and lots of other formats. Molden also can animate reaction paths and molecular vibrations. It can calculate and display the true or Multipole Derived Electrostatic Potential and atomic charges can be fitted to the Electrostatic Potential calculated on a Connolly surface. Molden also features an stand alone forcefield program ambfor, which can optimise geometries with the combined Amber (protein) and GAFF (small molecules) force fields. Atom typing can be done automatically and interactively from within Molden, as well as firing optimisation jobs. Molden has a powerful Z-matrix editor which give full control over the geometry and allows you to build molecules from scratch, including polypeptides.

  • MOLPRO
    Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD. There are many modules for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, MP2-F12, CCSD, CCSD-F12, DCSD, QCISD, QCISD(T), CASSCF, and CASPT2. Density fitting (DF or RI) approximations can speed up DFT and MP2 calculations with large basis sets by orders of magnitude, and explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimize basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets.

  • MOPAC
    MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.

  • MPQC
    The Massively Parallel Quantum Chemistry (MPQC) platform is a research package for *ab initio* simulation of the electronic structure of molecules and periodic solids, with primary focus on many-body electronic structure methods, such as coupled-cluster.

  • NanoLanguage
    NanoLanguage is a new way of thinking scientific computing, combining the strength of flexible object-oriented scripting interfaces (known from Mathematica and MatLab) with sophisticated high performance scientific computing algorithms. The goal is to enable scientists to efficiently extend, specialize and combine methods to calculate nanoscale properties of matter, including density functional theory, semi-empirical tight-binding, classical potentials, k.p and various quantum-chemical methods.NanoLanguage allows for both low and high level detailed control of the computer simulations. At the high level, it offers a common interface for setting up complex atomic-scale simulations and analyzing the results. On the lower level side, it provides an interface to the low-level functionality in ATK.

  • NWChem
    NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

  • Octopus
    Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

  • ONETEP
    ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.

  • OpenAtom
    OpenAtom is a software for studying atomic, molecular, and condensed phase materials systems based on quantum chemical principles.

  • PSI4
    PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface.

  • Q-Chem
    Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 5 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods

  • Quantemol
    Quantemol-EC is a new generation highly automated software to calculate electron-molecule scattering cross sections using a suite of new R-matrix codes with improved user-experience and enhanced reliability of calculations. These are facilitated by the QEC python GUI interfacing with both the Molpro quantum chemistry package for molecular target setups and the advanced UKRmol+ codes to generate accurate cross-sections.

  • SCM
    Making Computational Chemistry Work For You. Advance your chemistry, materials scientists, and engineering research with the Amsterdam Modeling Suite. Easy to employ yet powerful computational chemistry tools, with support from experts.

  • TURBOMOLE
    TURBOMOLE has become a valuable tool used by academic and industrial researchers. It is used in research areas ranging from homogeneous and heterogeneous catalysis, inorganic and organic chemistry to various types of spectroscopy, and biochemistry.

  • VAMP/VASP
    The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

  • WIEN2k
    The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features.


*Disclaimer: The software listed above are for information purpose only and csfreelist has nothing to do with these software and their respective organizations. We DO NOT guarantee about the correctness, perfectness, flawlessness, etc. of the information provided on this webpage and on other information-purpose webpages of this website. For the contents of Third party websites / resources, we take absolutely no responsibility. The software which are free are conditionally free and available with terms & conditions established by their developers and other concerned persons / organizations. For exact terms & conditions, please visit their websites and /or contact them.

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