My Community

I want to execute a TD-DFT calculation on a metal cluster to calculate temperature dependent absorption and emission spectra, however I noticed that this calculation is prevalent in the literature for insulators and semiconductors. There is a command LOPTICS for this calculation, but it is not appropriate for metal (LOPTICS =.TRUE. # for insulators, omit for metals), therefore I set LSPECTRAl (LSPECTRAL =.TRUE. #enables the computation of the frequency-dependent dielectric function) with LPEAD =.FALSE. and ICHARG = 11. Is this INCAR tag sufficient for TD-DFT of metal cluster ?

Dear dinesh_acharya1,

Please supply VASP input and output files in accordance with the forum guidelines here: https://www.vasp.at/forum/viewtopic.php?t=17928. Additionally, please make sure to supply a minimal working example in case of specific queries: https://www.vasp.at/wiki/index.php/Mini ... le_example; thank you!

Sudarshan