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
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.
#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
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
Check out the recent work on the photohydrolysis of furans by our scientific advisor and Nobel laureate Benjamin List, Siegfried Waldvogel and colleagues with contributions from Benjamin Helmich-Paris. For a quick start on GOAT, DLPNO-CCSD(T), and more also check our ORCA tutorials https://www.faccts.de/docs/orca/tutorials/.
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!
#FACCTs #FJS2026 #JungesChemieForum #GDCh #ORCAqc #OPI #ChemSky
We’re excited to sponsor this year’s #CCSC2026, taking place March 10–13 in Munich, Germany!
Meet us in Munich and learn more about the latest #ORCA (FACCTs & Max-Planck-Institut für Kohlenforschung) features and our ORCA Python Interface (#OPI).
We’re looking forward to seeing you there!
CCSC: https://ccsc2026.github.io/
ORCA: https://www.faccts.de/orca/
OPI: https://github.com/faccts/opi
#FACCTs #ORCAqc #CompChem #QuantumChem #OPI #ORCAPI #MachineLearning #MPIKOFO
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.
We at FACCTs wish you all a wonderful and peaceful holiday season and a great start to the new year!
#CASSCF and (TD-)DFT are well-established components of #ORCA's method portfolio. Check out the new paper by Krewald et al., who use both for tuning the photoreactivity of Fe(III)-azido complexes.
https://doi.org/10.1002/cptc.202500298
CASSCF in ORCA: https://www.faccts.de/docs/orca/6.1/manual/contents/modelchemistries/CASSCF.html#sec-modelchemistries-casscf
FACCTs