Homo lumo gap vs min absorption energy

ORNL / Analysis-of-Large-Scale-Molecular-Datasets-with-Python

Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity quantum chemical calculations of ground-state and excited-state properties

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Homo lumo gap vs min absorption energy #2

Closed allaffa closed 1 year ago

allaffa commented 1 year ago

python script that generates the scatterplot of HOMO-LUMO gap vs. minimum absorption energy is working in parallel using MPI directives