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A set of scripts that are useful for creating, submitting, and processing QM calculations

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theavey/QM-calc-scripts

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This repository contains some scripts and a package related to running and analyzing Gaussian calculations (and possibly a little for Q-Chem). There is also some older code for looking at the convergence of metadynamics calculations run with PLUMED.

Two dependencies of gautools that might be harder to find and will likely not install automatically are:

There was previously a script to help setup parallel tempering calculations, but that was removed because a newer version is available in ParaTemp.

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A set of scripts that are useful for creating, submitting, and processing QM calculations

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