Automated, queue-driven screening of candidate molecules for electrically pumped organic lasers: optimises S0/S1/T1 and both ionic states with Gaussian 16, collects their vertical absorptions and the S1 excited-state absorption with Multiwfn, and renders one combined spectrum per molecule.
python computational-chemistry gaussian16 multiwfn photophysics molecular-screening excited-state-absorption organic-laser
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Updated
Sep 11, 2026 - Python