Our paper on the new #ORCA #Python Interface (#OPI) has made it onto the front cover of #JCTC (@acs)!
https://pubs.acs.org/toc/jctcce/22/10
A huge thank you to the amazing ORCA community for all the feedback and support so far. Keep enjoying ORCA and OPI!
We are pleased to support the Keystone Symposia meeting on Computational Advances in Drug Discovery, taking place May 7–10, 2026, in London, UK.
Join our team (Christoph Riplinger & Bernardo De Souza) and learn more about our CADD toolkit.
We look forward to seeing you there.
Meeting: https://keysym.us/KSDrugDiscovery26
When: May 7–10, 2026
Where: Park Plaza Riverbank London, London, United Kingdom
#FACCTs #KSDrugDiscovery26 #CADD #CompChem #QuantumChem #DrugDiscovery #ORCA #WEASEL
Exciting progress on the next generation extended tight binding method g-xTB by Stefan Grimme, Thomas Froitzheim and colleagues!
g-xTB can be used within ORCA by using the official binaries either via ExtOpt (https://github.com/faccts/orca-external-tools/) or directly via ORCA's xtb interface (https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/semiempirical.html?q=xtb&n=0#extended-tight-binding-gfn0-xtb-gfn-xtb-gfn2-xtb).
Analytic gradients make g-xTB tremendously useful for tasks like geometry optimizations or conformer generation within ORCA's GOAT algorithm.
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:
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
#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
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