@orca-qc-official.bsky.social
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.
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.
ORCA Forum - Downloads
orcaforum.kofo.mpg.de
December 2, 2025 at 1:50 PM
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.
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-...
doi.org/10.1515/pac-...
Quantum chemistry and large systems – a personal perspective
This perspective offers a personal reflection on the evolution, current status, and open challenges of quantum chemistry in the context of large molecular systems. Beginning with Dirac’s famous 1929 p...
doi.org
September 27, 2025 at 2:01 PM
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-...
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
September 27, 2025 at 11:01 AM
Thank you so much Florian 🙏 You were a fantastic group of students. It was our pleasure!
Reposted
I 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
🔗 Details: www.langresearch.org/open-phd-fel...
Please share!
#PhDposition #CompChem
Open PhD Fellowship in Quantum Chemistry at TU Berlin – Lang Research Group
www.langresearch.org
September 18, 2025 at 11:45 AM
I 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
🔗 Details: www.langresearch.org/open-phd-fel...
Please share!
#PhDposition #CompChem
Reposted
Large 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/...
#ORCAqc #ORCA6 #CompChem #ChemSky
pubs.acs.org/doi/10.1021/...
Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set
RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods to assess different conformational analysis protocols. Our reference calculations underpinned the accuracy of th...
pubs.acs.org
October 1, 2024 at 3:48 PM
Large 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/...
#ORCAqc #ORCA6 #CompChem #ChemSky
pubs.acs.org/doi/10.1021/...
Reposted
Create 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
GitHub: github.com/faccts/opi
Docs: www.faccts.de/docs/opi/1.0...
#ORCAqc #Python #FACCTs #CompChem #QuantumChem
GitHub - faccts/opi: ORCA Python Interface
ORCA Python Interface. Contribute to faccts/opi development by creating an account on GitHub.
github.com
June 23, 2025 at 12:14 PM
Create 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
GitHub: github.com/faccts/opi
Docs: www.faccts.de/docs/opi/1.0...
#ORCAqc #Python #FACCTs #CompChem #QuantumChem
Reposted
You 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
www.faccts.de/docs/orca/6....
#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem
ORCA as External Optimizer - ORCA 6.1 TUTORIALS
www.faccts.de
June 26, 2025 at 8:32 AM
You 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
www.faccts.de/docs/orca/6....
#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem
Reposted
Check 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
doi.org/10.1016/j.ce...
Calculation of atomic polarizabilities with ORCA 6.1:
www.faccts.de/docs/orca/6....
#ORCAqc #Solvation #CompChem #openCOSMORS
Redirecting
doi.org
July 28, 2025 at 9:58 AM
Check 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
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
Check 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
doi.org/10.1039/D5CP...
www.faccts.de/docs/orca/6....
#ORCAqc #CompChem #QuantumChem #ChemSky #DFT
Excited-state methods based on state-averaged long-range CASSCF short-range DFT
In the present work we propose two distinct state-averaging (SA)-based methodologies for the calculation of excited states, in conjunction with the long-range complete active space self-consistent fie...
doi.org
August 4, 2025 at 1:36 PM
Check 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
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
youtu.be/WmQNCApfNeM
ORCA 6 1 Release - Theme Music
YouTube video by ORCA Quantum Chemistry
youtu.be
July 13, 2025 at 11:13 AM
We have just uploaded a short video featuring the original music that we played during the ORCA 6.1 release event.
youtu.be/WmQNCApfNeM
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...
July 13, 2025 at 11:12 AM
Cool!
Reposted
We 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
Tuesday, 18:30 - Deciphering Ligand Interactions with Biomolecules Using Quantum Mechanical Methods
Hope to see you there!
#FACCTs #WATOC2025 #CompChemSky #ChemSky #ORCAqc #ORCA61
June 22, 2025 at 8:33 AM
We 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
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_...
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_...
ORCA 6.1 Release: Frank Neese - Overview Talk
YouTube video by ORCA Quantum Chemistry
www.youtube.com
June 18, 2025 at 1:11 PM
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_...
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!
ORCA6.1 is downloadable from the ORCA forum now
orcaforum.kofo.mpg.de/app.php/dlex...
Enjoy ORCA 6.1!
ORCA Forum - Downloads
orcaforum.kofo.mpg.de
June 18, 2025 at 5:55 AM
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!
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
here is the Zoom link again:
eu02web.zoom-x.de/j/6815327020...
Passcode:297206
#compchem #qc #orca #FACCTs
June 16, 2025 at 11:07 AM
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
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
eu02web.zoom-x.de/j/6815327020...
Passcode:297206
Join our Cloud HD Video Meeting
Zoom is the leader in modern enterprise cloud communications.
eu02web.zoom-x.de
June 16, 2025 at 10:26 AM
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
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!
Hope to see many of you there!
June 13, 2025 at 9:41 AM
Here is the Zoom Link for the ORCA 6.1 Release Event - please share widely!
Hope to see many of you there!
Hope to see many of you there!
Please check out our Nature Chemistry review on combining X-Ray spectroscopy and quantum chemistry
#orca #FACCTs #compchem
rdcu.be/eoEXx
#orca #FACCTs #compchem
rdcu.be/eoEXx
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy
Nature Reviews Chemistry - X-ray spectroscopy offers element-selective probes of diverse (bio)chemical systems. Close coupling of experiment with ab initio calculations unveils the rich electronic...
rdcu.be
May 30, 2025 at 12:35 PM
Please check out our Nature Chemistry review on combining X-Ray spectroscopy and quantum chemistry
#orca #FACCTs #compchem
rdcu.be/eoEXx
#orca #FACCTs #compchem
rdcu.be/eoEXx
Reposted
ORCA 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
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky
May 22, 2025 at 12:15 PM
ORCA 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
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky
Reposted
Amazing 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
#ORCAqc #ORCA6
The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N
May 15, 2025 at 10:59 AM
Amazing 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
#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
May 14, 2025 at 9:39 AM
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
The 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
#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...
May 8, 2025 at 7:17 AM
The 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
#ORCAqc #CompChem #LLM #QuantumChem #ChemSky