#QuantumChem
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faccts.de
From all of us at FACCTs, we wish you all a wonderful holiday season and a happy new year!

#ORCAqc #CompChem #QuantumChem #ChemSky #Christmas #NewYear #holidayseason
December 24, 2024 at 10:59 PM
faccts.de
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
ORCA as External Optimizer - ORCA 6.1 TUTORIALS
www.faccts.de
June 26, 2025 at 8:32 AM
quantumalicante.bsky.social
Computational Chemistry can be very noisy 😅😬

Teaching today at @ua.es about #DFT calculations of weakly bound systems, using @orca-qc-official.bsky.social and @avogadro.cc

#compchem #theochem #quantumchem
February 27, 2026 at 10:27 PM
quantumalicante.bsky.social
Our cover for the @jmaterchem.rsc.org is now ready!

#theochem #compchem #quantumchem

Check out the content here:
pubs.rsc.org/en/content/a...
July 17, 2025 at 3:25 PM
faccts.de
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
New energy decomposition methods coming with ORCA 6.1
May 22, 2025 at 12:15 PM
faccts.de
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
accelerationc.bsky.social Acceleration Consortium @accelerationc.bsky.social · May 6
👋 🤖 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
faccts.de
ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will bring many exciting new features. In the next weeks, we would like to preview some of them for you today starting with spectroscopy. Stay tuned for more!

#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
Ney spectroscopy features in ORCA 6.1.
May 14, 2025 at 9:56 AM
quantumalicante.bsky.social
Ready for the #DFT conference, excellently organized by the local committee! Few days ahead of developments and applications!

Sponsors: @msftresearch.bsky.social @springer.springernature.com @rseq-quimica.bsky.social @dipcehu.bsky.social

#theochem #compchem #quantumchem

@dft2026eus.bsky.social
August 23, 2026 at 7:28 PM
quantumalicante.bsky.social
Glad to be part of the Scientific Committee of the #DFT conferences, which met last week at @dipcehu.bsky.social

The next edition will be organized in @uni-wuppertal.bsky.social, hosted by Prof. Hilke Bahmann, who will serve as Chairperson. Excellent news!!

#rheochem #compchem #quantumchem
August 30, 2026 at 4:18 PM
faccts.de
Save the Date! Join us for the ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) online release event on 17th June 2025 12:00 CEST. We look forward to many exciting discussions with you!

#ORCAqc #ORCA61 #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
ORCA 6.1 release event on June 17th 2025. Online ZOOM webinar.
June 5, 2025 at 1:25 PM
faccts.de
#ChemSky #QuantumChem
February 3, 2025 at 9:29 AM
faccts.de
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 - 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
faccts.de
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
ORCA 6.1 Release Event Link Available
June 13, 2025 at 7:50 AM
faccts.de
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
New methods in ORCA 6.1. Bubblepoles, MCPDFT, ADFT, NEVPT3, NEVPT4(SD)
June 16, 2025 at 11:03 AM
quantumalicante.bsky.social
Glad to chair a session in the next DFT’26 conference!

Thanks to the Local Organizing Committee for the invitation!

@dft2026eus.bsky.social

#theochem #compchem #quantumchem #DFT
July 29, 2026 at 7:45 PM
quantumalicante.bsky.social
Slides ready for my next talk! Hosted by @group-ctm.bsky.social @chimieparistechpsl.bsky.social

The title is inspired by a sentence coined by John P. Perdew during his talk at the past #DFT 2017 conference.

Don’t miss the next one! @dft2026eus.bsky.social

#theochem #compchem #quantumchem
February 14, 2026 at 10:21 AM
quantumalicante.bsky.social
Theor. Chem. Acc. has received almost 500 submissions during the first half of 2025! A big thank you to authors and reviewers.

The recently closed and ongoing special collections are an example of modern trends, contributing to the scope of the journal.

#theochem #compchem #quantumchem
June 28, 2025 at 2:36 PM
faccts.de
ORCA is ready for agentic science!

With machine-readable JSON output, the ORCA Python Interface (OPI), and extensive docs/tutorials, ORCA combines powerful quantum chemistry with the programmatic control needed for automated workflows and AI agents.

#ORCA #QuantumChem #AgenticAI #ChemSky #Python
ORCA is ready for Agentic science!
August 17, 2026 at 8:25 AM
faccts.de
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
December 5, 2025 at 9:33 AM
quantumalicante.bsky.social
Theoretical Chemistry Accouts (@springer.springernature.com) collaborates with the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) celebrating its 25th edition. Ready for submissions!

Thank to @joaquinbarroso.bsky.social for leading the first steps

#theochem #compchem #quantumchem
May 9, 2026 at 9:09 AM
faccts.de
Und Abfahrt!

#ORCA #ORCAqc #CompChem #QuantumChem
orca-qc-official.bsky.social orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 5
Greetings from the ORCA development teams at the MPI für Kohlenforschung and @faccts.de
June 5, 2026 at 12:57 PM
faccts.de
We are excited to be at EuChemS CompChem, Naples!
Join our team to learn more about ORCA and its new Python interface, OPI. Don’t miss Christoph Riplinger’s talk on Tuesday at 15:45.
We’re looking forward to discussing great science with many of you!

#ORCAqc #ORCA #CompChem #QuantumChem #ChemSky
FACCTs at EuChemS CompChem 2025
September 15, 2025 at 8:24 AM
faccts.de
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
FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
www.youtube.com
June 18, 2025 at 3:49 PM
quantumalicante.bsky.social
A new graduate from the Quantum Chemistry group of @ua.es

Congratulations to Amel Derradji for her PhD viva! 🎓

A big thank to the jury members @chemortuno.bsky.social, Manuel Melle (@uaveiro.bsky.social) and Ma Carmen Ruiz (@univmalaga.bsky.social)

#theochem #compchem #quantumchem
May 27, 2026 at 5:10 PM
quantumalicante.bsky.social
Check out new publications from Gaetano Ricci (@dipcehu.bsky.social) and Florian Lemken (@czechacademy.bsky.social) as part of the Young Investigator Topical Collection!!

link.springer.com/collections/...

#theochem #compchem #quantumchem @springer.springernature.com
July 25, 2026 at 12:35 PM