Voting is over and the slot late next Saturday (26th Juli, 2030hrs) won.

Here is the Link to the meeting: us06web.zoom.us/j/8182541363...

Password is the r2SCAN-3c basis set without the leading "def2-" (or just send me a PM ;)

Looking forward to seeing you there!

Okay - !Rigidbodyopt and GOAT-Diversity are also very nice and impressive new features @bernadsz.bsky.social. Soo many ideas...

You got a rank, you are in the top 2%. Congrats!

Thanks! Yes, UKS triplets are available in almost every DFT program.
For the singlets, you will need the maximum overlap method, which is available in Q-Chem 6 (which we use because of eq. and noneq. solvation) and @faccts-orca.bsky.social ORCA6. For convenience, sample inputs are in the SI ;)

On a diverse set with exp. refs. (black), ΔUKS (red/blue) beats SCS-CC2 for ΔE(ST) at a small fraction of the cost. Further, because it's so cheap, we can optimize (in solution!) and obtain accurate emission energies! Fresh from the press today in @acs.org JPCL: doi.org/10.1021/acs.... #compchem

Wave function methods like CC2/ADC(2) are accurate (also some DHDFs), but too slow to cover large search spaces in high throughout screenings.
This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines
(same for classic DA-TADF and INVEST emitters):

... achieves a small enough gap with the favorable properties of the mass-produced tDABNA.
A key challenge in the (re)search for the "eierlegende Wollmilch-DABNA" is the challenging electronic structure with short-range charge-transfer (SRCT) states, which cannot be modeled efficiently with TDDFT.