#FACCTS
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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
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
faccts.de
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
FACCTs at the WATOC 2025
June 22, 2025 at 8:33 AM
faccts.de
Bernardo de Souza (@bernadsz.bsky.social) is representing FACCTs at #QUITEL2026 in Portugal.

Join his SURFF talk on Wed, 8.7., 14:45, and learn more about the #ORCA quantum chemistry program package on Thu, 9.7., 16:50.

See you there!

#FACCTs #QuantumChemistry #ComputationalChemistry #ForceFields
FACCTs at QUITEL 2026
July 6, 2026 at 7:01 AM
faccts.de
We at FACCTs wish you all a wonderful and peaceful holiday season and a great start to the new year!

#FACCTs #ORCAqc #WEASEL #Holidays
Happy Holidays!
December 20, 2025 at 7:12 PM
faccts.de
We had a blast at #ECC10! Great conversations, fresh ideas, and plenty of new connections. Thanks to everyone who stopped by and spent time with the FACCTs team. Hope to see you again soon!

#FACCTs #ORCA #WEASEL #CompChem #QuantumChem

Left and right photos: © M. Menche
FACCTs at ECC10
July 17, 2026 at 12:39 PM
faccts.de
Meet us at #ICPOC27 in Munich and learn more about ORCA and our Python interface, OPI.

We are looking forward to meeting you!

ORCA: www.faccts.de/orca/
OPI: www.faccts.de/docs/opi/2.0...
OPI at GitHub: github.com/faccts/opi

#ORCA #OPI #CompChem #QuantumChemi #Python #FACCTs
FACCTs at ICPOC27
September 6, 2026 at 1:05 PM
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
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
FACCTs at the CCSC 2026
January 12, 2026 at 1:24 PM
faccts.de
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
FACCTs at the STC 2025
September 22, 2025 at 9:01 AM
faccts.de
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 JCF FJS 2026
January 19, 2026 at 10:56 AM
faccts.de
We are pleased to support the @keystonesymposia.bsky.social meeting on Computational Advances in Drug Discovery.

Join our team and learn more about our CADD toolkit.

We look forward to seeing you there.

#FACCTs #KSDrugDiscovery26 #CADD #CompChem #QuantumChem #DrugDiscovery #ORCA #WEASEL
FACCTs at the Keystone Symposia meeting on Computational Advances in Drug Discovery
May 5, 2026 at 6:53 AM
faccts.de
@faccts.de will be exhibiting at ICCS2025 (@intconfchemstr.social.edu.nl.ap.brid.gy)! We’re looking forward to meeting you all at booth 9 and invite you to attend Christoph Riplingers and Bernardo de Souza's (@bernadsz.bsky.social) talks.

#FACCTs #ORCAqc #ICCS2025 #ChemSky #CompChemSky #QuantumChem
FACCTs at the ICCS2025
May 28, 2025 at 9:01 AM
faccts.de
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 SMASH 2025
September 22, 2025 at 9:06 AM
faccts.de
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
WEASEL
YouTube video by FACCTs
youtu.be
October 27, 2025 at 1:45 PM
faccts.de
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
ORCA Meets Python─The ORCA Python Interface OPI
The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...
pubs.acs.org
March 26, 2026 at 1:01 PM
faccts.de
We’ll be exhibiting at #ECC10 in beautiful Antwerp.

Come by Booth 5 and meet the team. You can also catch our colleagues presenting throughout the conference.

Hope to see you there.

#ECC10 #FACCTs #ORCA #WEASEL #CompChem #QuantumChem
FACCTs at the ECC10
July 10, 2026 at 12:07 PM
orca-qc-official.bsky.social
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
June 5, 2025 at 1:50 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
orca-qc-official.bsky.social
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
May 22, 2025 at 12:19 PM
faccts.de
Earlier this July, Bernardo de Souza represented #FACCTs as a plenary speaker at QUITEL 2026 in Coimbra. Thanks to the organizers and everyone who joined the discussions. Great science, new ideas and valuable connections!

Até à próxima, Coimbra!

#CompChem #QuantumChem #ORCA #QUITEL2026
FACCTs at QUITEL 2026
August 5, 2026 at 2:11 PM
faccts.de
#DFT2026 is in full swing!

Come by and meet us, hear Benjamin Helmich-Paris talk on Excited-State Methods Based on State-Averaged CASSCF-DFT, and discuss Bernardo de Souza’s poster with him.

Looking forward to more great conversations!

#DFT #ORCA #FACCTs #CompChem #ChemSky
FACCTs at the DFT2026
August 26, 2026 at 9:29 AM
bernadsz.bsky.social
I will be in Oslo for the #WATOC2025 from tomorrow. We will also have a booth as FACCTs there.

Please reach out if you want to chat, even if only to make a coffee pause 😉

#compchem
June 21, 2025 at 1:18 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
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
Redoxpotentials with ORCA and OPI
January 28, 2026 at 9:55 AM