JoshDavisChem / Computational-Chemistry-Calculations-and-Analysis-Scripts

A list of the scripts I have used in the past to perform quantum chemistry calculations and analysis of the data

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Computational-Chemistry-Calculations-and-Analysis-Scripts

A list of the scripts I have used in the past to perform quantum chemistry calculations and analyses of the data. Many of the listed scripts work under the assumption that you have Quantum Espresso 5.3 compiled to run on a HPCC using Torque. Quantum Espresso Can be found at: http://www.quantum-espresso.org/ This respository will be update and organzied as I gather and add my former scripts.

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A list of the scripts I have used in the past to perform quantum chemistry calculations and analysis of the data

License:GNU General Public License v3.0


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