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Supported Applications

ORCA

  • Description

    an electronic structure program package that is a flexible, efficient, and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.

  • Usage

    To list all executables provided by ORCA, run: $ sbgrid-list orca Copy to clipboard

  • Usage Notes

    ORCA is freely available to non-profit labs, but each lab must register on the ORCA website before we can install the software. To include this software in your installation, academic labs should register on the ORCA website (https://orcaforum.cec.mpg.de/ucp.php?mode=register), then send a copy of your registration confirmation to us at licensing@sbgrid.org. Nonprofit users should email orca.license@cec.mpg.de or info@faccts.de & submit confirmation to licensing@sbgrid.org, then send a copy of your registration confirmation to us at licensing@sbgrid.org.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install orca Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    F. Neese. 2012. The ORCA program system. WIREs Comput Mol Sci. 2: 73-78.

    F. Neese. 2017. Software update: the ORCA program system, version 4.0. WIREs Computational Molecular Science. 8(1): e1327.


    • *Full citation information available through

  • Citation Note

    Please also cite, in addition to the primary citations, the papers that report the development and ORCA implementation of the methods you have used in your studies. They can be found in the ORCA manual.

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  6.0.1 (14.5 GB)
    OS X INTEL:  6.0.0_x86 (2.8 GB)

  • Other Versions

      Linux 64:

      3.0.3 (5.8 GB) , 4.0.1.2 (10.3 GB) , 4.2.1 (16.6 GB) , 5.0.3 (31.8 GB) , 6.0.0 (14.4 GB) , 6.0.0_avx2 (14.4 GB)

    • OS X INTEL:

      3.0.3 (5.3 GB) , 4.2.1 (12.6 GB) , 5.0.3 (1.1 GB) , 6.0.0_arm (2.4 GB)

  • Developers

    Christoph Riplinger, Frank Neese, Frank Wennmohs

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