Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
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Updated
Jan 9, 2020 - Python
Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
Massively parallel electronic structure code for experimentation
A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments
A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results
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