This the first of a series of papers on open-shell excited states... another one is already in the oven while the others are still under development... stay tuned for new nice features... JCP Papers AIP Publishing FACCTs ORCA Quantum Chemistry

We sometimes get asked by our students to provide our perspective on some subject. This time it was on "how to give a talk". Since we are anything but perfect ourselves, we approached it with meant to be light hearted parody. youtu.be/deRBJd3Hork?si…

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

Happy to share I successfully defended my PhD thesis on Oct29!Thanks to my supervisors Dimitrios A. Pantazis & Prof. F. Neese for their support.. all former, present colleagues for being a part of this 4 year journey!🎓 I will be staying in Germany till April '25 before the next phase🤓

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

Dear ORCA community. Good news - we are releasing the bugfix version ORCA 6.01. tomorrow, november 5th 2024. (download at orcaforum.kofo.mpg.de) FACCTs #orca6 #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…

Same here - see you in the blue realm

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…

Just a quick heads up: The ORCA account has moved to ORCA-QC-official on BlueSky. This account here on X will exist for a little while longer and will then be deleted.

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

Goodbye, X!

It's been a long time coming, but it's finally out! Any chemical model worth a thing should be consistent with the rest in providing an answer. Thanks to Cina Foroutan-Nejad Ángel Martín Pendás & ORCA Quantum Chemistry for making it happen! nature.com/articles/s4146…

The coupling of unpaired electron spins to a given total spin is one of the most quantum mechanical phenomena in molecules. Non maximal spin is often falsely said to be "multi-reference". Here we show how to obtain SCFs for arbitrary spin couplings pubs.acs.org/doi/10.1021/ac…

We are genuinely excited - based on the general spin ROHF, we show that one can build CI expansions on top of it to calculate optical and X-ray spectra of antiferromagnetically coupled systems with no recourse to multi-reference techniques. pubs.acs.org/doi/10.1021/ac…

Check out our recent work on the fast multipole method in the framework of embedding (QM/MM, crystal). A lot of exciting things are coming very soon! onlinelibrary.wiley.com/doi/10.1002/jc…

Earlier, we had predicted the largest ever zero-field splitting in a Bi(I) compound from Pep Cornella: science.org/doi/10.1126/sc… now it was measured: pubs.acs.org/doi/full/10.10… ORCA is very powerful for spectroscopy and heavy elements. #compchem #ORCA #FACCTS

Translating sophisticated multi-reference calculations into chemical language is of great importance to us. In this work, we have extended our "Ab initio ligand field theory" to cover extended active spaces (e.g. ligand & semi-core MOs, double-shells etc) pubs.acs.org/doi/10.1021/ac…

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