Our paper on the #ORCA #Python Interface OPI is published in #JCTC!
pubs.acs.org/doi/full/10....
Check it out and join the OPI community.
OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs
#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource
FACCTs at the Analytica, Munich. Hall A3, Booth 503-1.
Visit our team at the Analytica in Munich to learn more about our latest software solutions. We’re looking forward to connecting and exchanging with you.
Hall A3,
Booth 503-1
#FACCTs #analytica2026 #CompChem #QuantumChem #Workflows #Automation #AI #AnalyticChem #ORCA #WEASEL #TOUCAN
Thorsten Gressling will give a presentation on the combination of #ParamusAI and #ORCA for "𝘈𝘶𝘵𝘰𝘮𝘢𝘵𝘦𝘥 𝘙𝘦𝘢𝘤𝘵𝘪𝘰𝘯 𝘔𝘦𝘤𝘩𝘢𝘯𝘪𝘴𝘮 𝘋𝘪𝘴𝘤𝘰𝘷𝘦𝘳𝘺 𝘸𝘪𝘵𝘩 𝘖𝘙𝘊𝘈 𝘢𝘯𝘥 𝘈𝘐 𝘈𝘨𝘦𝘯𝘵𝘴" at the ACS Spring in Atlanta.
Check out NEB-TS in our tutorial: www.faccts.de/docs/orca/6....
#FACCTs #QuantumChem #CompChem #AI #ACS2026
FACCTs at the Analytica 2026
On March 24, #analytica 2026 kicks off in Munich — and we’re excited to be part of it.
Experience #WEASEL, #ORCA, and more live and discover how our solutions elevate your processes to a new level of efficiency.
We look forward to seeing you there
#FACCTs #QuantumChem #Workflows #AnalyticalChem
With our latest #WEASEL release, it is time to introduce another workflow: the fully automated calculation of rotational barriers for arbitrary molecules, enabling the reliable identification and classification of #atropisomers.
www.faccts.de/weasel/
#FACCTs #Workflows #QuantumChem #CompChem #CADD
Redoxpotentials with ORCA and OPI
Check out the new Jupyter notebook on the calculation of redox potentials with #ORCA and #OPI by #FACCTs Computational Scientist Hagen Neugebauer:
www.faccts.de/docs/opi/nig...
OPI Docs: www.faccts.de/docs/opi/docs/
OPI GitHub: github.com/faccts/opi
#ORCAqc #ORCAPI #CompChem #Python #ChemSky
Check out the recent work on the photohydrolysis of furans by List et al., with contributions from Benjamin Helmich-Paris. For a quick start on GOAT, DLPNO-CCSD(T), and more also check our ORCA tutorials www.faccts.de/docs/orca/tu....
doi.org/10.1126/scie...
#MPIKOFO #FACCTs #CompChem #ORCAqc
FACCTs at the JCF FJS 2026
Young, curious scientists are our future. That’s why we’re especially delighted to sponsor this year’s #JCF Frühjahrssymposium in our hometown of Cologne. We’re looking forward to meeting many of you there!
symposium.jcf.io
#FACCTs #FJS2026 #JungesChemieForum #GDCh #ORCAqc #OPI #ChemSky
FACCTs at the CCSC 2026
We’re excited to sponsor this year’s #CCSC2026.
Meet us in Munich to learn more about the latest ORCA features and our ORCA Python Interface #OPI. We’re looking forward to seeing you there!
CCSC: ccsc2026.github.io
ORCA: www.faccts.de/orca/
OPI: github.com/faccts/opi
#FACCTs #ORCAqc #CompChem #ML
100000 registered ORCA users!
What an incredible Christmas gift!
The #ORCA community has reached a major milestone: 100,000 registered users.
Thank you all for your trust and for being such an important part of ORCA’s journey. Your support is what makes this success possible.
#ORCAqc #FACCTs #MPIKOFO #CompChem #ChemSky
Happy Holidays!
We at FACCTs wish you all a wonderful and peaceful holiday season and a great start to the new year!
#FACCTs #ORCAqc #WEASEL #Holidays
Use Fukui functions to estimate molecular reactivity and pinpoint reactive sites. With #WEASEL, you can visualize them and get all associated indices easily using just one command!
Learn more about WEASEL www.faccts.de/weasel
#FACCTs #CompChem #QuantumChem #Fukui #Reactivity #WorkflowAutomation
IM-CCS with WEASEL
Efficiency, robustness, adaptability. Three aspects that characterize our #WEASEL workflows!
One of WEASELs workflows is IM-CCS prediction which reliably predicts #IMCCS with a MARD of 1.7% (2.9 Å) for a set of 48 molecules.
Check out WEASEL at www.faccts.de/weasel.
#FACCTs #ChemSky #CompChem
FACCTs at the RESOLV World Science Day 2025
We will be presenting at the World Science Day in Bochum, organized by RESOLV! We look forward to seeing many of you at this fantastic science and industry networking event.
www.solvation.de/news/resolv-...
#FACCTs #RESOLV #WorldScienceDay25 #ScienceMeetsIndustry #Innovation
Most people know us for our contributions to ORCA — but have you heard of WEASEL?
WEASEL is our smart workflow driver that delivers efficient workflows for complex quantum chemical processes.
Learn more about WEASEL at www.faccts.de/weasel
youtu.be/stYgkMZwi5s
#WEASEL #FACCTs #CompChem #ChemSky
FACCTs at the SMASH 2025
Visit Anneke Dittmer, Bernardo de Souza, and Christoph Riplinger at the SMASH in beautiful Porto! Get the latest information about our quantum chemical NMR toolkit. We look forward to seeing you there!
#FACCTs #ORCAqc #SMASH2025 #CompChem #TheoChem #NMR
FACCTs at the STC 2025
We are visiting STC in Berlin! Come and join us at our poster presentation—we look forward to many exciting discussions with you! Also check out all the new ORCA features and the new ORCA Python interface, OPI!
#FACCTs #ORCAqc #STC2025 #CompChem #TheoChem
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
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
FACCTs at the WATOC 2025
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
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
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 ORCA 6.1 online release event starts soon (12:00 CET), we hope to see you there!
ZOOM Webinar: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #ChemSky #CompChemSky #FACCTs #MPIKOFO
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
New methods in ORCA 6.1. Bubblepoles, MCPDFT, ADFT, NEVPT3, NEVPT4(SD)
ORCA 6.1 will be released tomorrow after the online event to which you are all invited! As a final appetiser, we have a sneak preview of some new methods that will be available in the new version.
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
ORCA 6.1 Release Event Link Available
Join us for the ORCA 6.1 online release event!
ZOOM Webinar
ORCA 6.1 Release Event - Jun 17, 2025 12:00 AM Amsterdam, Berlin, Rome, Stockholm, Vienna (CEST)
Link: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #FACCTs #CompChem #QuantumChem #ChemSky #CompChemSky
