#ChemSky

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...

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

Assessing Isomerization Potential of Plant Protection Products on Leaf Surfaces by Dislodgeable Foliar Residue Studies and a Simple Quantum Chemical Calculation Protocol A small-scale dislodgeable foliar residue (DFR) study setup in the greenhouse was applied and validated to determine the parameters influencing the isomerization of active substances on the leaf surfa...

#WEASEL helps our industry partners at Bayer solve real world challenges using quantum chemistry.

Check out their paper investigating the isomerization potential of plant protection products on leaf surfaces.

pubs.acs.org/doi/full/10....

#QuantumChem #Agrochemistry #PlantProtection #Workflows

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

QUICHE Project - FACCTs The QUICHE project is a UK–Germany Collaboration Bringing Chemistry Software into the Quantum Computing Era

We are proud to be part of the Quantum Integrated Chemistry #QUICHE project, funded by ZIM and Innovate UK. Teaming up with Quantum Motion and Riverlane we strive to enable quantum-ready calculations within #ORCA

Learn more: www.faccts.de/quiche-proje...

#QuantumChem #QuantumComputing #Workflows

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

Software Update: The ORCA Program System—Version 6.0 This article describes the philosophy behind- and new features in the ORCA quantum chemistry program suite, version 6.0.

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/...

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

Reposting for other time zones. In my latest video I show how to parameterize bond length and angle force constants in a semiautomatic fashion using the #orca #compoundscripts module.

I uploaded the files from the video to:
github.com/niconeuman/p...

Thank you for your outstanding pioneering work for the recognition of computational chemistry, Lisa! It was great to see how much heart and soul you put into this topic. It was an honor and great pleasure to co-author this article.

We wish you good luck and success on your new journey!

The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting In this work, we describe the development of a new algorithm for the computation of Coulomb-type matrices using the well-known resolution of the identity (RI) or density fitting (DF) approximation. The method is linear-scaling with respect to system size and computationally highly efficient. For small molecules, it performs almost as well as the Split-RI-J algorithm (which might be the most efficient RI-J implementation to date), while outperforming it for larger systems with about 300 or more atoms. The method achieves linear scaling through multipole approximations and a hierarchical treatment of multipoles. However, unlike in the fast multipole method (FMM), the algorithm does not use a hierarchical boxing algorithm. Rather, close-lying objects like auxiliary basis shells and basis set shell pairs are grouped together in spheres that enclose the set of objects completely, which includes a new definition of the shell-pair extent that defines a real-space radius outside of which a given shell pair can be safely assumed to be negligible. We refer to these spheres as “bubbles” and therefore refer to the algorithm as the “Bubblepole” (BUPO) algorithm, with the acronym being RI-BUPO-J. The bubbles are constructed in a way to contain a nearly constant number of objects such that a very even workload arises. The hierarchical bubble structure adapts itself to the molecular topology and geometry. For any target object (shell pair or auxiliary shell), one might envision that the bubbles “carve” out what might be referred to as a “far-field surface”. Using the default settings determined in this work, we demonstrate that the algorithm reaches submicro-Eh and even nano-Eh accuracy in the total Coulomb energy for systems as large as 700 atoms and 7000 basis functions. The largest calculations performed (the crambin protein solvated by 500 explicit water molecules in a triple-ζ basis) featured more than 2000 atoms and more than 33,000 basis functions.

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/...

Quick follow up to the paper: here is GOAT doing a conformational search of a ligand on a protein pocket, including a few waters. The protein was frozen but does not need to be.

All done in ORCA6 using QM/MM for the PES.

Have fun with it! 😀 #compchemsky 🧪

onlinelibrary.wiley.com/doi/abs/10.1...

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters Bernardo de Souza (2025) Highlighted by Jan Jensen If you want to predict accurate reaction energies and barrier heights of typical organic ...

New CCH highlight: GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters
www.compchemhighlights.org/2025/02/goat... #compchem

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).

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more.

doi.org/10.1002/anie...

Tutorial on GOAT: www.faccts.de/docs/orca/6....

#ORCAqc #ChemSky

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery We present a new fully-automated computational workflow for the calculation of electron ionization mass spectra by automated reaction network discovery, transition state theory and Monte-Carlo simulat...

The quantum chemical prediction of EI-MS spectra is an important challenge. Check out @grimmelab.bsky.social's new preprint on their QCxMS2 program using ORCA's QM portfolio and NEB-TS infrastructure.

doi.org/10.26434/che...

#ORCAqc #ChemSky #CompChemSky #MassSpectrometry

Fluorescence Spectra with Orca YouTube video by nicolas N

New video on how to calculate #Fluorescence spectra with #Orca using the ESD module! I follow the example for benzene from the manual.

#compchem #chemsky #science

youtu.be/zWzPkqN9SBo

VWSCC 2025 - YouTube All recordings from the ORCA workshop at the Virtual Winter School on Computational Chemistry 2025.

All recordings of the ORCA workshop (@faccts-orca.bsky.social & @orca-qc-official.bsky.social) at the VWSCC 2025 (@vwscc.bsky.social) are now available on our YouTube Channel! Thank you to all participants who made it a great success.

www.youtube.com/playlist?lis...

#ORCAqc #ChemSky #VWSCC25

#ChemSky #QuantumChem

xTB Workshop VWSCC 2025 by the Grimme group.

Also don't forget the xTB workshop by our friends and close collaborators at the @grimmelab.bsky.social. It will start today 10:00 CET!

Join us at the free Virtual Winter School on Computational Chemistry and learn more about the features of ORCA 6! The ORCA workshop starts on Thursday, January 30th at 2 pm CET. The program and more information can be found here:

winterschool.cc/program/day-...

#ORCAqc #ORCA6 #VWSCC #ChemSky

Stefan Grimme receives the 2025 Chemistry Europe Award!
Learn more at https://buff.ly/3BXDVhO

#ChemistryAward #ChemistryEurope

We're delighted to announce Stefan Grimme @grimmelab.bsky.social as the recipient of the 2025 Chemistry Europe Award! He'll be recognized "for his groundbreaking contributions that have had a profound impact on the scientific community” at #IUPAC2025.
www.chemistryviews.org/stefan-grimm...

#Chemsky

FACCTs FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.

Missed the ORCA 6 Release Event? No problem, all talks are now available on our YouTube channel (youtube.com/@faccts_orca), the academic (MPI Kofo) ORCA channel (youtube.com/@orcaquantum...), and the ORCA forum (orcaforum.kofo.mpg.de/app.php/portal).

#ORCAqc #ORCA6 #CompChem #QuantumChem #ChemSky

Save the date! We (@faccts-orca.bsky.social)will visit the 18th German Conference on Cheminformatics (GCC 2024, @gdch.bsky.social) in Bad Soden am Taunus, Germany from November 3rd to 6th. Visit us to find out more about us and our tools.

#GCC2024 #ORCA6 #CompChem #ChemInformatics #ChemSky