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  2. GAMESS - Wikipedia

    en.wikipedia.org/wiki/GAMESS

    GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System.The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably:

  3. GAMESS (UK) - Wikipedia

    en.wikipedia.org/wiki/GAMESS_(UK)

    General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike ...

  4. GAMESS (US) - Wikipedia

    en.wikipedia.org/wiki/GAMESS_(US)

    In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon Research Group at Iowa State University. [7] GAMESS (US) source code is available as source-available freeware, but is not open-source software, due to license restrictions.

  5. Firefly (computer program) - Wikipedia

    en.wikipedia.org/wiki/Firefly_(computer_program)

    Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...

  6. List of quantum chemistry and solid-state physics software

    en.wikipedia.org/wiki/List_of_quantum_chemistry...

    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.

  7. Gabedit - Wikipedia

    en.wikipedia.org/wiki/Gabedit

    Creates an input file for computational chemistry packages. Reads output from the ab initio packages, and supports a number of other formats. Displays molecular orbitals or electron density as contour plots or 3D grid plots and output to a number of graphical formats. Animates molecular vibrations, contours, isosurfaces and rotation.

  8. Valence bond programs - Wikipedia

    en.wikipedia.org/wiki/Valence_bond_programs

    GAMESS (US), has links to interface VB2000, and XMVB. MOLPRO and MOLCAS include code by David L. Cooper for generating Spin Coupled VB wave functions from CASSCF calculations. VB2000 version 3.0 (released, 2022), by Jiabo Li, Brian Duke, David W. O. de Sousa, Rodrigo S. Bitzer and Roy McWeeny allows the use of Group Function theory, whereby ...

  9. Ascalaph Designer - Wikipedia

    en.wikipedia.org/wiki/Ascalaph_Designer

    It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix [1]. [2] The molecular mechanics calculations cover model building, energy optimizations and molecular dynamics. Firefly (formerly named PC GAMESS) [3] [4] [5] covers a wide range of quantum chemistry ...