25‐2: Invited Paper: Predicting Excited State Lifetimes from Scratch Using Quantum Theory: Results from the ORCA Software

Bernardo de Souza,Christoph Riplinger,Romain Berraud-Pache

Digest of technical papers（2021）

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摘要

Here we will comment on how one can make use of the newest developments in quantum theory, implemented in the ORCA software, to predict excited state lifetimes from scratch. Starting only from the Lewis structure of a given molecule, now it is possible to compute or estimate its photophysical rates and even emission color of OLEDs.

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