orca-qc-official
- The videos from our “transition metal electronic structure and spectroscopy” summer school 2025 are now online. youtube.com/playlist?lis...
- We are proud to announce that ORCA 6.1.1 has been released and is available here: orcaforum.kofo.mpg.de/app.php/dlex... This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
- Sometimes, one is given the opportunity to freely write about one's own opinions and perspectives. In this perspective, I have reflected on the history of our field, its accomplished and unaccomplished missions as well as some speculations about the future. doi.org/10.1515/pac-...
- Thank you so much Florian 🙏 You were a fantastic group of students. It was our pleasure!
- Absolutely love the MPI Summer School on transition metal spectroscopy in Mülheim this week! What an excellent event - so many insightful lectures, practicals and tours! Thanks to the whole team kn Mülheim for hosting this amazing event! @orca-qc-official.bsky.social @maxplanckcampus.bsky.social
- Reposted by orca-qc-officialI have an open PhD position. The exact topic is negotiable and can range from implementing new quantum-chemical methods in @orca-qc-official.bsky.social to computational studies of open-shell molecules. 🔗 Details: www.langresearch.org/open-phd-fel... Please share! #PhDposition #CompChem
- Reposted by orca-qc-officialLarge benchmark sets require an efficient QM software like ORCA (@FACCTs_ORCA & MPI Kofo) both to generate them and to test new methods. With ORCA 6, many tasks became even faster. Try it out, it's completely free for academic use! #ORCAqc #ORCA6 #CompChem #ChemSky pubs.acs.org/doi/10.1021/...
- Reposted by orca-qc-officialCreate input and parse output of ORCA with the new ORCA Python Interface (OPI), an open source project supported by FACCTs. Check it out and become part of the OPI community! GitHub: github.com/faccts/opi Docs: www.faccts.de/docs/opi/1.0... #ORCAqc #Python #FACCTs #CompChem #QuantumChem
- Reposted by orca-qc-officialYou can now use g-xTB @grimmelab.bsky.social with ORCA via the ExtOpt feature! Check out our new tutorial and learn how to use it in GOAT, NEB-TS and more. www.faccts.de/docs/orca/6.... #ORCAqc #FACCTs #gxTB #CompChem #QuantumChem
- Reposted by orca-qc-officialCheck out our most recent collaboration on atomic polarizabilities calculated with ORCA and how they can be used to improve openCOSMO-RS. doi.org/10.1016/j.ce... Calculation of atomic polarizabilities with ORCA 6.1: www.faccts.de/docs/orca/6.... #ORCAqc #Solvation #CompChem #openCOSMORS
- Reposted by orca-qc-officialCheck out the recent paper on Excited-state methods based on state-averaged long-range CASSCF short-range DFT by Benjamin Helmich-Paris et al. And how to use it in ORCA 6.1. doi.org/10.1039/D5CP... www.faccts.de/docs/orca/6.... #ORCAqc #CompChem #QuantumChem #ChemSky #DFT
- We have just uploaded a short video featuring the original music that we played during the ORCA 6.1 release event. youtu.be/WmQNCApfNeM
- Cool!
- In this week’s #JournalClub @jeanquertinmont.bsky.social discusses resolution of identity / density fitting approaches #compchem with a special focus on @orca-qc-official.bsky.social www.grynova-ccc.org/journal-club...
- Reposted by orca-qc-officialWe are visiting the WATOC 2025, Oslo! Come and visit our booth to discuss and join Christoph Riplingers talk on Tuesday, 18:30 - Deciphering Ligand Interactions with Biomolecules Using Quantum Mechanical Methods Hope to see you there! #FACCTs #WATOC2025 #CompChemSky #ChemSky #ORCAqc #ORCA61
- The videos from the ORCA 6.1 Release event are now online on the ORCA YouTube channel The link to the opening talk is here and you will find the others in the ORCA 6.1. Release event playlist. #qc #compchem #orca #FACCTs www.youtube.com/watch?v=PkK_...
- Thanks to everyone who joined the release even for ORCA 6.1 yesterday. It was fun to interact with all of you. ORCA6.1 is downloadable from the ORCA forum now orcaforum.kofo.mpg.de/app.php/dlex... Enjoy ORCA 6.1!
- Last teaser before the ORCA 6.1 release event tomorrow (Tuesday ,17.6.2025, 12:00CEST) - some new electronic structure methods that we are very excited about here is the Zoom link again: eu02web.zoom-x.de/j/6815327020... Passcode:297206 #compchem #qc #orca #FACCTs
- For those of you who are interested in in the ORCA 6.1 Release event tomorrow (17.6.2025, 12:00 CEST) but are not (yet) registered in the ORCA forum- here ist the zoom link eu02web.zoom-x.de/j/6815327020... Passcode:297206
- Here is the Zoom Link for the ORCA 6.1 Release Event - please share widely! Hope to see many of you there!
- The ORCA 6.1 Release is approaching fast! Save the date for June 17th, 12:00 CEST. We will discuss many subjects at the event - here is another preview: improved Multiscale functionality in ORCA 6.1 #orca #FACCTs #compchem
- The ORCA 6.1 release event is coming! here is the schedule - we will walk you through the features and you can discuss with the developers in real time. Looking forward to it! #compchem #orca #FACCTs
- Please check out our Nature Chemistry review on combining X-Ray spectroscopy and quantum chemistry #orca #FACCTs #compchem rdcu.be/eoEXx
- Reposted by orca-qc-officialORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will feature various new energy decomposition methods developed by the Bistoni lab. ADLD is one of them, check out the paper doi.org/10.1021/acsc.... #ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky
- Dear ORCA community, This week's preview for the ORCA 6.1 release on June 17th, 2025. Here we feature the very nice work of Giovanni Bistoni and his group in Perugia concerning new approaches for energy decomposition. Stay tuned! #compchem #orca #FACCTS
- Reposted by orca-qc-officialAmazing work and thank you very much for putting your trust into ORCA (@faccts.de & @orca-qc-official.bsky.social) to generate this impressive dataset! #ORCAqc #ORCA6
- Dear ORCA community, In the comings days and weeks, we'll give you a view sneak peaks into ORCA 6.1. Here is the first: some of the new tools for theoretical spectroscopy
- Reposted by orca-qc-officialThe accessibility of state-of-the-art quantum chemistry is a core aspect of ORCA. We are therefore particularly proud that ORCA (@FACCTs & @orca-qc-official.bsky.social) is being used in such innovative projects as El Agente. Check it out! #ORCAqc #CompChem #LLM #QuantumChem #ChemSky
- 👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...
- Dear ORCA community, Exciting news: ORCA 6.1 is coming very soon! It is much more than just a bugfix release. Stay tuned for more information coming soon.
- Reposted by orca-qc-officialSave the date! ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will be released on 17 June 2025. #ORCA61 #ORCAqc #CompChem #CompChemSky #ChemSky
- Dear ORCA community, it took a while, but now the ORCA 6.0 article is out! It serves as generic reference for ORCA 6.x. However, if you are serious about supporting our efforts, please take note of the suggested citations at the end of each ORCA run. wires.onlinelibrary.wiley.com/doi/10.1002/...
- Reposted by orca-qc-officialThank you so much! Same here- I am delighted to be associated with MPI-KOFO once again and am looking forward to exciting science ahead!
- Reposted by orca-qc-officialSharing again for other continents ! PLS help me share! #compchem #chemsky #orca @orca-qc-official.bsky.social
- New video, on how explicit solvation affects calculation of vibrations and IR spectra. Please share, like, etc! It will be appreciated! #compchem #chemsky #science youtu.be/yqfIN0u2X3g
- The ORCA team is incredibly excited that this paper is now published - approximate fourth order N-electron valence perturbation theory - It comes close to MRCCSD accuracy while it's cost is as low as one iteration of internally contracted MRCI. Exciting prospects!
- Reposted by orca-qc-officialThat's some good stuff here: using DFT densities to help refining X-ray crystallography. And it's already interfaced to ORCA 😉 #compchem
- Florian Kleemiss et al.: The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2 #EffectiveCorePotential #HirshfeldAtomRefinement @RWTH...#IUCr journals.iucr.org/paper?S1600576725000901
- This paper is the start of something big - a new way to use Multipoles in electronic structure calculations. We are extremely excited and proud that this is out now. pubs.acs.org/doi/10.1021/...
- The ORCA team is looking for a postdoctoral fellow or Ph.D. student to work on XTB methodology jointly with the group of Prof. Stefan Grimme (University of Bonn).
- The videos from the Virtual Winter School are now available on the ORCA YouTube channel. We cover a variety of topics of how to use ORCA in modern chemical research. Check it out! Here is the link to the overview talk. Introduction and Overview to ORCA 6 youtu.be/l7v1OWlcqDQ
- Many thanks to the participants and organizers! Than you for your support and dedication. We appreciate it. Working hard on the next ORCA Version!
- The Virtual Winter School on Computational Chemistry (vwscc.bsky.social) was amazing! We thank all the wonderful participants of our ORCA workshop (@faccts-orca.bsky.social & @orca-qc-official.bsky.social) and the organizers who made this great event possible! #VWSCC25 #ORCAqc #CompChem #ChemSky
- 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 MOs, double-shells, semi-core MOs) pubs.acs.org/doi/10.1021/...
- Earlier, we had predicted the largest ever zero-field splitting in a Bi(I) compound from Pep Cornella: www.science.org/doi/10.1126/... now it was measured: pubs.acs.org/doi/full/10.... ORCA is very powerful for spectroscopy, open-shells and heavy elements. #compchem #ORCA #FACCTS
- Check out our recent work on the implementation of the fast multipole method for speeding up embedding calculations (QM/MM, crystal, ...). Lots of good stuff to come! onlinelibrary.wiley.com/doi/10.1002/... #compchem #FACCTS
- 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/...
- 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". In this work we show how to obtain SCF solutions for arbitrary spin couplings pubs.acs.org/doi/10.1021/...
- Reposted by orca-qc-officialEfficient 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 #ChemSky doi.org/10.1021/jacs...
- Reposted by orca-qc-officialThis is a NEW #youtube video, following the compound script series with Orca. Please help me share by reposting. #chemsky #compchem #orca #scripting youtu.be/ImwDJp24_II
- This is a new #youtube video showing how to use the Compound module in Orca for automating multiple consecutive jobs. #chemsky #science #electronic_structure #chemistry #Orca youtu.be/6Hk4pDk0vLM
- Reposted by orca-qc-officialMCD and excited-state dynamics are only a small part of ORCA’s (FACCTs & MPI Kofo) 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/scia... #ORCAqc #CompChem #ChemSky
- Reposted by orca-qc-officialThe new bugfix version ORCA 6.0.1 (FACCTs & MPI für Kohlenforschung) 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
- Reposted by orca-qc-officialDLPNO-CCSD(T)/CBS is a powerful and efficient method to compute accurate reaction energetics with ORCA (FACCTs & MPI Kofo). Check out the new benchmark study by Wheeler and Huber on radical propagation reactions. #ORCAqc #CompChem #QuantumChem #ChemSky doi.org/10.1039/D4CP...
- Reposted by orca-qc-officialThe academic version of ORCA 6.0.1 (FACCTs & MPI Kofo) can now be downloaded via the ORCA forum (orcaforum.kofo.mpg.de/app.php/portal). ORCA 6 release talks: youtube.com/@faccts_orca Manual: www.faccts.de/docs/orca/6.... Tutorials: www.faccts.de/docs/orca/6.... #ORCA6 #ORCAqc #CompChem
- Reposted by orca-qc-officialAfter 20 years of improving functionals and largely neglecting basis sets, we have recently picked up on the latter. The latest result: The first adaptive molecule-optimized minimal basis offering def2-SVP accuracy: q-vSZP. @JChemPhys mrclmllr.bsky.social #compchem pubs.aip.org/aip/jcp/arti...
- Reposted by orca-qc-officialInteresting work on conformations of excimers from pyrene. It's one of the most popular emitters out there. The authors also used NEB-TS to find the transition states on the excited PES, which is a cool application of the method. #compchem 🧪
- 🚨 Our latest study on the dynamics of pyrene excimer is now published in PCCP! #MachineLearning & TDDFT show how molecular reorganization dominates pyrene excimer fluorescence. doi.org/10.1039/D4CP... #CompChem #Photophysics 🧪
- Reposted by orca-qc-officialxtb, dftd4, multicharge, s-dftd3 & more packages are natively available on macOS in their latest versions! Follow @mrclmllr.bsky.social for updates!
- Good news for all macOS users and everybody else using brew: I've updated all @grimmelab.bsky.social and -related software packages (e.g., 'xtb') to their latest release! 👨🏼💻🚀 github.com/grimme-lab/homebrew-qc #brew #macos #xtb
- Reposted by orca-qc-officialFrank Neese (MPI Kofo) and Stefan Grimme (University of 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...
- Reposted by orca-qc-officialVery cool to see the massive migration! For all the new ppl: Here's an ORCA developer and working at @faccts-orca.bsky.social to bring #compchem closer to industry. We're succeeding so far 🤓! Main topics: * New optim. algo. * Speed up calcs. * Huge scale QM * Excited states * ML-boost-to QC 👋🫡
