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- W4378232194 abstract "Molecules where the energy of the lowest excited singlet state is found below the energy of the lowest triplet state (inverted singlet-triplet molecules) are extremely rare. It is particularly challenging to discover new ones through virtual screening because the required wavefunction-based methods are expensive and unsuitable for high-throughput calculations. Here, we devised a virtual screening approach where the molecules to be considered with advanced methods are pre-selected with increasingly more sophisticated filters that include the evaluation of the HOMO-LUMO exchange integral and approximate CASSCF calculations. A final set of 7 candidates (0.05% of the initial 15000) were verified to possess inversion between singlet and triplet states with state-of-the-art multireference methods (MS--CASPT2). One of them is deemed of particular interest because it is unrelated to other proposals made in the literature." @default.
- W4378232194 created "2023-05-26" @default.
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- W4378232194 date "2023-05-25" @default.
- W4378232194 modified "2023-10-17" @default.
- W4378232194 title "Identification of New Inverted Singlet-Triplet Cores by High--Throughput Virtual Screening" @default.
- W4378232194 doi "https://doi.org/10.26434/chemrxiv-2023-h7tsp" @default.
- W4378232194 hasPublicationYear "2023" @default.
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