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Top : Software : Scientific : Chemistry : AB Initio

That Was The Week That Was (TWTWTW)
This is the first edition of TWTWTW, a weekly blog promoting interesting developments in the open source world. TWTWTW seeks to whet your curiosity. The name pays homage to the satirical British TV comedy programme aired in the early 1960s. Except satire isn’t the the raison d’etre for this blog.

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IT Operations Portal (iTop) is a comprehensive open source Information Technology Infrastructure Library (ITIL) web based service management tool. iTop includes a fully customizable configuration management database, a helpdesk system and a document management tool. Read more


    CCP1GUI is a free, extensible Graphical User Interface (GUI) developed for GAMESS-UK, but also supporting other packages.
  • ChemSol
    ChemSol is designed for the calculations of solvation energies by using Langevin Dipoles (LD) model of the solvent and ab initio calculations.
  • Dalton
    Dalton is a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
  • deMon2K
    deMon2K allows you to perform DFT calculations on large systems including transition metals with precision in a relatively short time.
  • EXPO2013
    EXPO2013 is a package for the indexation of a powder diffraction pattern, the extraction of integrated intensities, the space group determination, the crystal structure solution via Direct Methods and the structure refinement by Rietveld technique. Free for academic use.
    General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. Read more
    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.
  • Gaussian
    (commercial) Gaussian lets you model a broad range of molecular systems under a variety of conditions, performing its computations starting from the basic laws of quantum mechanics.
  • GTK-Gamess
    GTK-Gamess is a frontend to GAMESS that allows users to queue up GAMESS calculations and run them sequentially.
  • Jaguar
    (commercial) Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems.
  • Molcas
    The basic philosophy behind Molcas is to develop methods that will allow an accurate Molcas ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.
  • Molpro
    Molpro is a package of ab initio quantum chemistry programs designed by H.-J. Werner and P. J. Knowles.
  • MPQC
    Massively Parallel Quantum Chemistry Program: computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language. Read more
    NMR-SHARC is a cooperative, platform independent, program independent archving system for ab initio NMR chemical shift calculations (e.g. with: ACESII, DeMon-NMR, GAUSSIAN, IGLO, TEXAS).
  • NWChem
    NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. Read more
  • octopus
    octopus is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are describe quantum-mechanically within the 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. Read more
  • OpenAtom
    OpenAtom is a highly scalable and portable parallel application for molecular dynamics simulations at the quantum level. It implements the Car-Parrinello ab-initio Molecular Dynamics (CPAIMD) method. OpenAtom is written using the Charm++ parallel programming framework.
  • OpenMX
    OpenMX (Open source Materials eXplorer) is a program for nano-scale material simulations, which is designed for the realization of large-scale ab initio calculations based on a density functional theory (DFT) , norm-conserving pseudopotentials, and pseudo atomic localized basis functions.
  • ORCA
    ORCA is a flexible, reasonably efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to correlated ab initio methods. It can also treat environmental and relativistic effects.
  • PQS Ab Initio Module
    (commercial) PQS Ab Initio Module is particularly efficient for MP2 single-point energies, SCF and DFT geometry optimization, vibrational frequencies and NMR chemical shifts.
  • PyQuante
    PyQuante 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 is not nearly as fast as Jaguar, NWChem, Gaussian, or GAMESS, but the resulting code is much easier to understand and modify.
  • Q-Chem
    (commercial) Q-Chem is a modern ab initio electronic structure program which is capable of performing first principles calculations on both the ground and excited states of molecules.
  • QSite
    (commercial) QSite is a mixed mode QM/MM program for energy calculations of protein-ligand interactions in the active site.
  • Siam Quantum
    Siam Quantum (SQ) is an ab initio quantum chemistry program that uses quantum mechanics to determine the total energy and wave function of molecules within the framework of Hartee-Fock method.
  • SIR2004
    SIR2004 is the evolution of the SIR2002 program. It is devoted to the solution of crystal structures by Direct and Patterson Methods. Several new features implemented in SIR2004 make this program efficient: it is able to solve ab initio both small/medium size structures as well as macromolecules (up to 2000 atoms in the asymmetric unit). In favourable circumstances the program is also able to solve proteins structures with data resolution up to 1.4-1.5 Å, and to provide interpretable electron density maps. It is free for academic use.
  • SIR97
    SIR97, the evolution of SIR92, is an integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Free for academic use. Free for academic use.
  • VASP
    (commercial) VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

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