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.
Supplementary materials
Title
Supporting Information
Description
Additional figures, including active space definition and occupancies
Actions
Supplementary weblinks
Title
Electronic Supporting Information
Description
This repository contains electronic supporting information for the paper Identification of New Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening, submitted to ChemRxiv by O. H. Omar, X. Xie, A. Troisi, and D. Padula.
Each subfolder contains files for the various simulations reported in the paper.
Actions
View