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There is a page named "ORCA (quantum chemistry program)" on Wikipedia

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  • Thumbnail for ORCA (quantum chemistry program)
    ORCA is a general-purpose quantum chemistry package featuring a variety of methods including semi-empirical, density functional theory, many-body perturbation...
    5 KB (497 words) - 08:15, 31 July 2024
  • Look up orca in Wiktionary, the free dictionary. Orca is another name for a killer whale, the world's biggest dolphin species. Orca, ORCA or Orcas may also...
    4 KB (539 words) - 11:50, 11 July 2024
  • Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF)...
    27 KB (510 words) - 12:46, 17 July 2024
  • 1966 Nobel Prize f9r Chemistry for molecular orbital theory Frank Neese (1967–), lead author of the ORCA quantum chemistry program package Anthony Nicholls...
    9 KB (1,018 words) - 23:50, 30 June 2024
  • interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE, COLUMBUS (needs MOLCAS),...
    4 KB (357 words) - 22:51, 19 March 2024
  • ONIOM (category Quantum chemistry)
    transition metal complexes and catalysts. Gaussian NWChem ORCA (quantum chemistry program) QM/MM Steric effects (ONIOM to separate Steric effects vs...
    3 KB (347 words) - 05:09, 27 October 2023
  • Thumbnail for MOLPRO
    MOLPRO (category Computational chemistry software)
    Arrays Quantum chemistry computer programs ORCA (quantum chemistry program) Young, David (2001). "Appendix A. A.2.6 MOLPRO". Computational Chemistry. Wiley-Interscience...
    10 KB (932 words) - 05:45, 15 August 2023
  • author of the ORCA quantum chemistry computer program. His methods have been applied to a range of problems in coordination chemistry, homogeneous catalysis...
    6 KB (592 words) - 22:35, 6 October 2023
  • ZINDO (category Semiempirical quantum chemistry methods)
    ZINDO is a semi-empirical quantum chemistry method used in computational chemistry. It is a development of the INDO method. It stands for Zerner's Intermediate...
    2 KB (305 words) - 22:11, 15 July 2022
  • NAMD (category Computational chemistry stubs)
    NAMD has an interface to quantum chemistry packages ORCA and MOPAC, as well as a scripted interface to many other quantum packages. Together with Visual...
    4 KB (380 words) - 21:35, 5 September 2023
  • available in a large number of popular quantum chemistry computer programs, and can be used for traditional quantum chemistry and solid-state physics calculations...
    26 KB (2,504 words) - 16:04, 26 June 2024
  • Thumbnail for Gabedit
    Gabedit (category Computational chemistry software)
    and open-source software portal List of molecular graphics systems PC GAMESS ORCA Quantum chemistry computer programs SAMSON Gabedit official website...
    2 KB (105 words) - 07:32, 7 February 2023
  • RDKit (category Computational chemistry software)
    application programming interface (API) for Python, Java, C++, and C#. Brown N (2015). "Appendix D: RDKit". In Silico Medicinal Chemistry: Computational...
    2 KB (71 words) - 13:59, 20 March 2024
  • MNDO (category Semiempirical quantum chemistry methods)
    is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic...
    4 KB (405 words) - 05:22, 19 July 2024
  • Thumbnail for Ascalaph Designer
    Ascalaph Designer (category Computational chemistry software)
    a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix . The molecular...
    8 KB (607 words) - 04:01, 16 October 2021
  • Thumbnail for 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...
    13 KB (1,465 words) - 20:46, 22 July 2024
  • Thumbnail for OctaDist
    OctaDist (category Computational chemistry software)
    including Gaussian, Q-Chem, ORCA, and NWChem List of quantum chemistry and solid-state physics software "Computational Chemistry Research Unit Homepage"....
    6 KB (569 words) - 06:44, 26 May 2024
  • Thumbnail for Abalone (molecular mechanics)
    Abalone (molecular mechanics) (category Computational chemistry software)
    integrator Hybrid Monte Carlo Replica exchange Interface with quantum chemistry - ORCA, NWChem, Firefly (PC GAMESS), CP2K GPU accelerated molecular modeling...
    4 KB (228 words) - 18:34, 31 May 2024
  • Natural resonance theory (category Quantum chemistry)
    Gaussian, GAMESS, ORCA, Ampac and other software packages. NRT was developed in 1997 by Frank A. Weinhold and Eric D. Glendening, chemistry professors at...
    32 KB (3,001 words) - 20:29, 6 February 2024
  • Q-Chem (category Computational chemistry software)
    December 2023 Quantum chemistry computer programs ADF CHARMM CP2K GAMESS (US) GAMESS (UK) Gaussian (software) MOLCAS MOLPRO MPQC NWChem ORCA Psi3 Firefly...
    25 KB (2,642 words) - 17:23, 6 January 2024
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