Quantum Chemistry Software


  • Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational. ...

    • qchitool_0.3.1.7z
    • qchitool
    • Freeware (Free)
    • 15.47 Mb
    • Windows; Mac; Linux
  • qsims simulates quantum dynamics with an (almost) arbitrary time-dependent Hamiltonian. qsims uses a Chebychev polynomial expansion of the Schrodinger propagator, and the pseudospectral method developed by R.

    • qsims-0.4.0.tgz
    • qsims
    • Freeware (Free)
    • 32 Kb
    • BSD; Mac
  • Jmol is an applet and Java based application designed to display various 3D chemical information. Jmol's features include reading a variety of file types and output from quantum chemistry programs, and animation of multi-frame files and computed. ...

    • Freeware (Free)
    • 25.5 Mb
    • Linux
  • Ascalaph Quantum 1.7.10 is developed as an effective molecular viewer & model builder for quantum chemistry programs which has an interface with NWChem, CP2K and PC GAMESS/Firefly quantum programs.Major. ...

    • GPL ($)
    • 71.1 Mb
    • Windows XP , Vista , 7
  • Ugly Perl script for processing bunches of output files from quantum-chemical software (mainly Gaussian 09)..

    • Freeware (Free)
    • Windows
  • Free and portable software for visualization and post-processing of results from Quantum Chemistry calculations. Oriented, but not limited, to satisfy the visualization needs from Lowdin [http://www.cucei.udg.mx/~robertof] and deMon2k.

    • Freeware (Free)
    • 102 Kb
    • Linux
  • PyMOlyze project can analyze the results of quantum chemistry (DFT) calculations. Gaussian 03 and Jaguar 6.0 files are supported. The following analyses are available for user-defined molecular fragments: - Mulliken Population Analysis (MPA) -. ...

    • GPL ($)
    • 35 Kb
    • Any Platform
  • Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from. ...

    • Freeware (Free)
    • 3.64 Mb
    • Linux
  • The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schroedinger The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schroedinger equation..

    • mpqc-2.3.1.tar.bz2
    • mpqc
    • Freeware (Free)
    • 2.41 Mb
    • BSD; Linux
  • The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry. ...

    • ccp1gui-0.8.tar.gz
    • stfc
    • Freeware (Free)
    • 3.37 Mb
    • Windows; Mac; Linux
  • A java molecular viewer for three dimensional chemical structures. Features include reading a variety of file types and out put from quantum chemistry program and animation of multi-frame files and computed normal modes from quantum programs.

    • Freeware (Free)
    • Windows
  • Quantum Chemistry packets calculation analiser. Gaussian, Molpro, Molcas, etc. Sample of creating MDI programs with Visual Studio.

    • Freeware (Free)
    • Windows

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