| www.faccts.de | FACCTs Website |
| www.faccts.de/docs/orca/6.1/manual/ | ORCA 6 Manual |
| www.faccts.de/docs/orca/6.1/tutorials/ | ORCA 6 Tutorials |
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!
#QUICHE is one of the particularly innovative passion projects we are proud to be involved in. It was therefore a great pleasure to visit our collaboration partners at Quantum Motion and Riverlane in the UK and gain first-hand insights into their fascinating cutting-edge #QuantumComputing technology.
A big thank you for the warm hospitality and the inspiring exchange - let’s continue shaping the future together!
#QUICHE #QuantumComputing #QuantumChemistry #ORCA #DeepTech #QuantumTechnology
With ORCA’s ExtOpt interface and our orca-external-tools package, MLIPs such as #UMA can be used in #ORCA for geometry optimizations GOAT and more.
Check out the work by Ess and co-workers, who use this functionality to investigate MLIPs as DFT surrogates for the computational evaluation of homogeneous transition-metal catalytic energy landscapes.
ExtOpt Tutorial: https://www.faccts.de/docs/orca/6.1/tutorials/workflows/extopt.html
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
The new getter functions in version 2 of our ORCA Python Interface #OPI make it easier to access specific outputs from #ORCA calculations.
Check out the paper (https://doi.org/10.1021/acs.jctc.5c02141) and the docs (https://www.faccts.de/docs/opi/2.0/docs/) to learn more about this feature.
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
