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…

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

With ORCA 6 (FACCTs & ORCA Quantum Chemistry), 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. faccts.de/docs/orca/6.0/… #ORCA6 #solvation

The new bugfix version ORCA 6.0.1 (FACCTs & ORCA Quantum Chemistry) 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

The academic version of ORCA 6.0.1 (FACCTs & ORCA Quantum Chemistry) can now be downloaded via the ORCA forum (orcaforum.kofo.mpg.de/app.php/portal). ORCA 6 release talks: youtube.com/@faccts_orca Manual: faccts.de/docs/orca/6.0/… Tutorials: faccts.de/docs/orca/6.0/… #ORCA6 #ORCAqc #CompChem

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

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…

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…

The X-ray absorption (XAS) and emission (XES) spectra combined with quantum chemical calculations with ORCA Quantum Chemistry FACCTs gave a complete picture of the electronic structure. Thanks to European Synchrotron (ID26) and BESSY@HZB (PINK). 🧵3/4

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

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

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

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

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

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