43dWhich 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?Interactions (10)
21dOpen-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!Interactions (3)
8dSharing teaching materials openly – which licence and where?I have a full set of slides and problem sets for an undergraduate quantum chemistry course and would like to share them openly so other lecturers can reuse them. Which licence do you use for teaching materials (CC BY? CC BY-SA?), and where do you publish them so people actually find them? Any issues with figures taken from textbooks?Interactions (4)