Showing 3 open source projects for "extension"

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    TheoDORE

    TheoDORE

    Theoretical Density, Orbital Relaxation and Exciton analysis

    ...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
    Downloads: 3 This Week
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  • 2
    pyxaid

    pyxaid

    PYthon eXtension for Ab Initio Dynamics

    Downloads: 0 This Week
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  • 3
    A repository of Python extension scripts for use with the Sparky (http://www.cgl.ucsf.edu/home/sparky) NMR assignment package. No packaged releases yet, but there are scripts in the Sourceforge CVS@ http://sparkyscripts.cvs.sourceforge.net/sparkyscripts
    Downloads: 0 This Week
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