Showing 4 open source projects for "turbomole"

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    Auth0 for AI Agents now in GA

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    TheoDORE

    TheoDORE

    Theoretical Density, Orbital Relaxation and Exciton analysis

    ...Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for a wide range of excited state methods (MR-CI, ADC, CC, TDDFT). It is written in a modular fashion to allow for an easy extension of these capabilities. Code development moved to github: https://github.com/felixplasser/theodore-qc
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  • 2
    orbkit (Moved to Github)

    orbkit (Moved to Github)

    A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum

    PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. ...
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  • 3
    Jedná se o open-source překlad sedmého vydání knihy Organic Chemistry od Johna McMurryho. Překlad je tvořen v LaTeXu, veškerá grafika bude vytvořena v open-source nástrojích jako je GIMP, InkSpace, xmGrace, VMD či TurboMole.
    Downloads: 0 This Week
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  • 4
    reading Turbomole output with Python
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    eProcurement Software

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