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  2. 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 .

  3. ORCA (quantum chemistry program) - Wikipedia

    en.wikipedia.org/wiki/ORCA_(Quantum_Chemistry...

    ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese , the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial ...

  4. Q-Chem - Wikipedia

    en.wikipedia.org/wiki/Q-Chem

    The BrianQC plug-in speeds up Q-Chem calculations by taking advantage of GPUs on mixed architectures, which is highly efficient for simulating large molecules and extended systems. BrianQC is the first GPU Quantum Chemistry software capable of calculating high angular momentum orbitals.

  5. Dirac (software) - Wikipedia

    en.wikipedia.org/wiki/Dirac_(software)

    Dirac (named after Paul Dirac; own notation 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.

  6. Comparison of software for molecular mechanics modeling

    en.wikipedia.org/wiki/Comparison_of_software_for...

    High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes Yes No No No No Helix, loop, and side chain optimizing, fast energy minimizing Proprietary: PLOP wiki ...

  7. GAMESS (US) - Wikipedia

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

    The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg. The QUAO analysis provides a quasi-atomical perspective of bonding molecular orbitals in molecules. These are oriented orbitals which show the bonding direction.

  8. MOPAC - Wikipedia

    en.wikipedia.org/wiki/MOPAC

    MOPAC was originally developed in Michael Dewar's research group in the early 1980's and released as public domain software on the Quantum Chemistry Program Exchange in 1983. [7] It became commercial software in 1993, developed and distributed by Fujitsu, and Stewart Computational Chemistry took over commercial development and distribution in ...

  9. PQS (software) - Wikipedia

    en.wikipedia.org/wiki/PQS_(software)

    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 license.