ORCA Quantum Chemistry

@pchirik @ChirikGroup Congratulations Hanna!

Farewell and congratulations to Dr. Hanna Cramer on a impactful and terrific postdoctoral stay in the @ChirikGroup. Best wishes for your next steps in Germany.

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

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…

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

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…

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…

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…

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 @CForoutanNejad @ampendas & @OrcaQuantumChem for making it happen! nature.com/articles/s4146…

Goodbye, X!

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…

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.

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…

Same here - see you in the blue realm

@duyquang_dao @faccts_orca Yes!

@faccts_orca @OrcaQuantumChem Is it supported solvation models?

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…

@ab_sirohiwal @iiscbangalore Congratulations and best of success!

I am elated to share the news that I have joined Indian Institute of Science (@iiscbangalore) as an Assistant Professor. I would like to thank my mentors, friends, family members and all well wishers. #newPI

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_orca #orca6 #compchem

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

@unpaired_spin @D_A_Pantazis Congratulations Sinjini

Happy to share I successfully defended my PhD thesis on Oct29!Thanks to my supervisors @D_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🤓