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Self-interaction correction applied to molecules in solutionWednesday (07.10.2020) 16:00 - 16:20 Room 2 Part of:
The Fermi-Löwdin-orbital self-interaction correction (FLO-SIC ) combats the self-interaction error  found in common exchange-correlation
functionals of density functional theory (DFT), which is otherwise known as numerically efficient and reasonably accurate. While DFT and FLO-SIC calculations for molecules
assume T = 0 K and the gas phase, many chemical reactions happen near room temperature and in an aqueous solution, frequently leading to shifts
in energies. Thus, the mentioned methods might profit from including thermochemical corrections and solvation effects. Here, electrostatic solvation was studied by combining the conductor-like screening model (COSMO ) with DFT, SIC-DFT, and wavefunction methods (HF, CCSD(T)).
Using the PySCF , PyFLOSIC , and ERKALE  codes, ionization potentials and standard enthalpies of formation were evaluated in the gas phase and in an aqueous solution.
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