How can I form an anatase TiO2 surface i.e. to be attach to an organic molecule that can run in gaussian calculation for DSSC application?

20 August 2024 0 9K Report

I have tried several optimization of TiO2-Organic compound complex using B3LYP/GENECP LANL2DZ and 3-21G basis sets for the metal titanium and non-metals in the organic molecule respectively, but the link always died. After that, i tried optimizing the bare 3x3 single horizontal layer of TiO2 but still the link died. Can you help me on how to perform gaussian calculations on TiO2-organic compound complex for dye sensitized solar cells(DSSCs) applications?

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