Analytical #Raman intensities are one of the notable new features of #ORCA 6.1 (MPI Kofo & FACCTs). Check the implementation paper by Frank Neese and Petra Pikulová.

https://doi.org/10.1063/5.0314723

Manual on Raman simulations:

https://www.faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/vibrations.html?q=RAMAN&n=0#raman-spectra

#Spectroscopy #CompChem #QuantumChem

Take a look at the article by Kataev and co-workers, in which ORCA’s GOAT algorithm is used to sample conformers of macrocycles.

https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202525972

Try GOAT yourself and check out our tutorial:
https://www.faccts.de/docs/orca/6.1/tutorials/prop/goat.html

#ORCA #GOAT #CompChem #QuantumChem #ConformerSampling #Macrocycles #MolecularModeling

Our paper on the #ORCA #Python Interface OPI is published in #JCTC!

https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c02141

Check it out and join the OPI community.

OPI on GitHub: https://github.com/faccts/opi
OPI documentation: https://www.faccts.de/docs/opi/docs

#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Visit our team (Jeroen Koopman, Anneke Dittmer, Joel Brenner, Severin Polonius) 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: https://www.faccts.de/docs/orca/6.1/tutorials/react/nebts.html

#FACCTs #QuantumChem #CompChem #AI #ACS2026

#WEASEL helps our industry partners solve real world challenges efficiently using quantum chemistry, bridging the gap between computation and experiment.

Check out this paper, where Michael Edmund Beck, Silke Wagner, and colleagues from Bayer Crop Science investigate the isomerization potential of plant protection products on leaf surfaces.

https://doi.org/10.1021/acsagscitech.5c00699

#CompChem #QuantumChem #Agrochemistry #PlantProtection #Workflows #ORCAqc

On March 24, Analytica 2026 kicks off in Munich — and we’re excited to be part of it.

Experience our product portfolio live, including #WEASEL, #ORCA, and more. Connect with our team and discover how our solutions support cutting-edge analytical workflows and elevate your processes to a new level of efficiency.

We look forward to seeing you there.

#FACCTs #CompChem #QuantumChem #Workflows #AnalyticalChem #analytica

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.

Learn more about WEASEL and its workflows at https://www.faccts.de/weasel/

#FACCTs #Workflows #QuantumChem #CompChem #CADD

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 about QUICHE at https://www.faccts.de/quiche-project/

#QuantumChem #QuantumComputing #Workflows

Check out the new Jupyter notebook on the calculation of redox potentials with #ORCA and our ORCA Python Interface (#OPI) by our Computational Scientist Hagen Neugebauer:

https://www.faccts.de/docs/opi/nightly/docs/contents/notebooks/redox.html

OPI Docs: https://www.faccts.de/docs/opi/docs/
OPI on GitHub: https://github.com/faccts/opi

#ORCAqc #OPI #ORCAPI #CompChem #QuantumChem #Python #FACCTs #ChemSky