30dWhich DFT functional for excited states of organic dyes?I am benchmarking TD-DFT for a series of push–pull organic dyes. B3LYP underestimates charge-transfer excitations badly, as expected. CAM-B3LYP and ωB97X-D look better but disagree with each other by up to 0.3 eV. Without experimental spectra for half of the set, how would you choose? Is it worth running a few higher-level reference calculations?Interakcje (10)
8dOpen-source tools for computational chemistry worth learningFor students starting in computational chemistry: you do not need expensive licences to learn. There are mature open-source packages for DFT, molecular dynamics and visualisation. I put together a short starter list in the comments – add yours!Interakcje (3)