FACCTs

Dear friends, we are discontinuing our activities on X. You can still find us on our other active channels bsky.app/profile/faccts… de.linkedin.com/company/faccts @faccts_orca" target="_blank" rel="nofollow noopener">mastodon.social/@faccts_orca @faccts_orca/" target="_blank" rel="nofollow noopener">threads.net/@faccts_orca/ instagram.com/faccts_orca/ @faccts_orca" target="_blank" rel="nofollow noopener">youtube.com/@faccts_orca See you there!

Join us at the free Virtual Winter School on Computational Chemistry and learn more about the features of ORCA 6! The ORCA workshop starts on Thursday, January 30th at 2 pm CET. The program and more information can be found here: winterschool.cc/program/day-4/… #ORCAqc #ORCA6 #VWSCC

New year, new awesome science! This great collaboration underlines the vast potential of predictive quantum chemistry powered by ORCA (@OrcaQuantumChem & @FACCTs_ORCA) and its computational spectroscopy toolkit. doi.org/10.1021/jacs.4… #ORCAqc #CompChem #QuantumChem #EPR

From all of us at FACCTs, we wish you all a wonderful holiday season and a happy new year! #ORCAqc #CompChem #QuantumChem #Christmas #NewYear #holidayseason

A research team, including scientists from our institute, used a chemical peculiarity of hydrogen to amplify the signals of magnetic resonance spectroscopy. They were able to visualize previously unknown intermediate steps in the conversion of hydrogen. ⬇️ mpinat.mpg.de/4867907/rn_2405

Increase the efficiency of your embedded cluster model (ECM) calculations in ORCA 6 (@FACCTs_ORCA & @OrcaQuantumChem ) with the fast multipole method (FMM) by Pauline Colinet, Frank Neese, and Benjamin Helmich-Paris. doi.org/10.1002/jcc.27… #ORCAqc #CompChem #ChemSky

The Fractional Occupation Density (FOD) diagnostic can help to identify systems with multi-reference character in a fast and intuitive way. Check out the recent paper by Bun Chan and our tutorials on FOD with ORCA. faccts.de/docs/orca/6.0/… pubs.acs.org/doi/full/10.10… #ORCAqc

The X-ray absorption (XAS) and emission (XES) spectra combined with quantum chemical calculations with @OrcaQuantumChem @faccts_orca gave a complete picture of the electronic structure. Thanks to @esrfsynchrotron (ID26) and @HZB_BESSY (PINK). 🧵3/4

Efficient TS search and accurate energy predictions are key to investigate complex reaction mechanisms. Check out the recent paper by the Mazet group who used ORCA’s CI-NEB and DLPNO-CCSD(T) methods in their study. #ORCAqc #CompChem #Catalysis doi.org/10.1021/jacs.4…

Frank Neese (MPI Kofo) and Stefan Grimme (Uni Bonn) were again identified as "Highly Cited Researchers" by the Web of Science Group. We congratulate them and are honored to count these two outstanding scientists among our scientific advisory board. clarivate.com/highly-cited-r…

DLPNO-CCSD(T)/CBS is a powerful and efficient method to compute accurate reaction energetics with ORCA (@FACCTs_ORCA & @OrcaQuantumChem). Check out the new benchmark study by Wheeler and Huber on radical propagation reactions. doi.org/10.1039/D4CP03…

The academic version of ORCA 6.0.1 (@faccts_orca & @OrcaQuantumChem) can now be downloaded via the ORCA forum (orcaforum.kofo.mpg.de/app.php/portal). ORCA 6 release talks: @faccts_orca" target="_blank" rel="nofollow noopener">youtube.com/@faccts_orca Manual: faccts.de/docs/orca/6.0/… Tutorials: faccts.de/docs/orca/6.0/… #ORCA6 #ORCAqc #CompChem

The new bugfix version ORCA 6.0.1 (@FACCTs_ORCA & @OrcaQuantumChem) will be released tomorrow, November 5th 2024. The download of the academic version will be possible via orcaforum.kofo.mpg.de), stay tuned! #ORCAqc #ORCA6 #CompChem #QuantumChem

Come and visit our booth at the GCC 2024 to discuss with Jeroen Koopman and Christoph Riplinger about our services and software solutions.

The GCC 2024 starts next Monday. We hope many of you will join for the presentations by Christoph Riplinger and @jay_koopman (@FACCTs) on different quantum chemical challenges. So save the dates and we'll see you there! #GCC2024 #ORCAqc #CompChem #QuantumChem

With ORCA 6 (@FACCTs_ORCA & @OrcaQuantumChem), openCOSMO-RS became part of its versatile solvation toolkit. Check out the new paper on its most recent parameterization (doi.org/10.1016/j.flui…) and try it yourself with our tutorial. #opencosmo-rs" target="_blank" rel="nofollow noopener">faccts.de/docs/orca/6.0/… #ORCA6 #solvation

The 16th Latin American Conference on Physical Organic Chemistry (CLAFQO-16) starts on November 4th in Florianópolis, Brazil! Bernardo de Souza (@bernadsz, @FACCTs_ORCA) will give a presentation on the new Global Optimizer AlgoriThm (GOAT) in ORCA 6. #ORCAqc #ORCA6 #CLAFQO16

It's been a while but my new first author paper is finally out 😍... check out the newly implemented STEOM for open-shell systems in the recently released ORCA 6. I put a lot of effort in making an efficient and readable code, with new features. #compchem doi.org/10.1063/5.0234…

If you want to learn more about magnetic circular dichroism in ORCA, check out the respective part of the online manual: faccts.de/docs/orca/6.0/…

MCD and excited-state dynamics are part of ORCA’s (@FACCTs_ORCA & @OrcaQuantumChem) spectroscopy toolkit. Check out the recent paper by Serena DeBeer, Frank Neese and co-workers on the spin-forbidden transition in iron(IV)-oxo catalysts. doi.org/10.1126/sciadv… #ORCAqc #CompChem