code for generation of electronic excitation energies

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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code for generation of electronic excitation energies #1

Closed allaffa closed 1 year ago

allaffa commented 1 year ago

code for generation of electronic excitation energies used for creation of the aisd-ex dataset containing 10.5 million molecules.