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  1. sketch2gaussian sketch2gaussian Public

    Python tool to convert 2D structures drawn in ChemDraw or similar programs saved as *.mol files into 3D Gaussian input files with realistic bond lengths and geometries//Converte strutture molecolar…

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  2. dftenergyminer dftenergyminer Public

    Bash script to parse Gaussian 16 output files. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs CSV. Easy to use, no depe…

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  3. molplane molplane Public

    Python tool for Gaussian 16 output analysis. Calculates molecular planarity (best-fit plane distances), dimensions, and Hirshfeld charge/spin sums for selected atoms. Includes 3D visualization and …

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