Adjust the reaction rate of an oxidation chemistry reaction to a different temperature
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Checks ADF/AMS output files for consistency (number of electrons, etc.)
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Show the electronic energies and their components (Pauli, Elstat, Orbint, Disp, Solv) from ADF/AMS outputs
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Show the electronic energy and thermodynamic properties (enthalpy, entropy and Gibbs free energy)
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Show the lowest frequencies and corresponding thermodynamics (enthalpy, entropy, Gibbs) for AMS/CFOUR/NWChem/Psi4 outputs
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Prepare inputfiles for running ADF/AMS/Orca jobs
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Generalized tool for submitting calculations, allowing for general inputs
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My generalized status of running and submitted calculations (sge, slurm)
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Show the progress of optimizations and/or TS searches and/or LinearTransit scans
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Extracts XYZ coordinates etc, from a variety of outputfiles (ADF, AMS, CFOUR, Orca, Psi4, Quild)
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Obtain contributions of atoms, bonds, angles, torsions to normal modes, based on a MOLDEN file
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The tool for plotting Potential Energy Surfaces
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Prepares a text-file with the computational results to be added to SI of articles
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Convert reaction rates to barriers and vice versa
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Show the values of the TSRC coordinates (from output) during TS searches
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Updates starting-coordinate files from selected output-files
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