Pariser–Parr–Pople for the win! A super-simple semi-empirical quantum chemical method built on top of the establish Hückel method. Singlets, Triplets, Oh my!
[Bedogni2024] Bedogni, M., Giavazzi, D., Di Maiolo, F., Painelli, A. (2024). Shining Light on Inverted Singlet–Triplet Emitters. Journal of Chemical Theory and Computation, 20(2), 902–913. https://doi.org/10.1021/acs.jctc.3c01112
[DiMaiolo2023] Fortran code for the [Bedogni2024] paper. This code was validated against these outputs. https://github.com/francescodimaiolo/Hartree-Fock_PPP_tool
[Jorner2023] Jorner, K., Pollice, R., Lavigne, C., Aspuru-Guzik, A. (2023, September 25). Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method. ChemRxiv. https://doi.org/10.26434/chemrxiv-2023-wq1tb
[Ohno1964] Ohno, K. (1964). Some remarks on the Pariser-Parr-Pople method. Theoretica Chimica Acta, 2(3), 219–227. https://doi.org/10.1007/BF00528281