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orca-qc-official.bsky.social @orca-qc-official.bsky.social · 11d

Sometimes, one is given the opportunity to freely write about one's own opinions and perspectives. In this perspective, I have reflected on the history of our field, its accomplished and unaccomplished missions as well as some speculations about the future.

doi.org/10.1515/pac-...

Quantum chemistry and large systems – a personal perspective

This perspective offers a personal reflection on the evolution, current status, and open challenges of quantum chemistry in the context of large molecular systems. Beginning with Dirac’s famous 1929 p...

doi.org

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · 12d

Thank you so much Florian 🙏 You were a fantastic group of students. It was our pleasure!

Florian Meurer @flomeu.bsky.social · 26d

Absolutely love the MPI Summer School on transition metal spectroscopy in Mülheim this week! What an excellent event - so many insightful lectures, practicals and tours! Thanks to the whole team kn Mülheim for hosting this amazing event! @orca-qc-official.bsky.social @maxplanckcampus.bsky.social

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Reposted

Lucas Lang @llangresearch.bsky.social · 21d

I have an open PhD position. The exact topic is negotiable and can range from implementing new quantum-chemical methods in @orca-qc-official.bsky.social to computational studies of open-shell molecules.
🔗 Details: www.langresearch.org/open-phd-fel...

Please share!

#PhDposition #CompChem

Open PhD Fellowship in Quantum Chemistry at TU Berlin – Lang Research Group

www.langresearch.org

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Reposted

FACCTs @faccts.de · Oct 1

Large benchmark sets require an efficient QM software like ORCA (@FACCTs_ORCA & MPI Kofo) both to generate them and to test new methods. With ORCA 6, many tasks became even faster. Try it out, it's completely free for academic use!

#ORCAqc #ORCA6 #CompChem #ChemSky

pubs.acs.org/doi/10.1021/...

Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set

RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods to assess different conformational analysis protocols. Our reference calculations underpinned the accuracy of th...

pubs.acs.org

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Reposted

FACCTs @faccts.de · Jun 23

Create input and parse output of ORCA with the new ORCA Python Interface (OPI), an open source project supported by FACCTs. Check it out and become part of the OPI community!

GitHub: github.com/faccts/opi
Docs: www.faccts.de/docs/opi/1.0...

#ORCAqc #Python #FACCTs #CompChem #QuantumChem

GitHub - faccts/opi: ORCA Python Interface

ORCA Python Interface. Contribute to faccts/opi development by creating an account on GitHub.

github.com

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Reposted

FACCTs @faccts.de · Jun 26

You can now use g-xTB @grimmelab.bsky.social with ORCA via the ExtOpt feature! Check out our new tutorial and learn how to use it in GOAT, NEB-TS and more.

www.faccts.de/docs/orca/6....

#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem

ORCA as External Optimizer - ORCA 6.1 TUTORIALS

www.faccts.de

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Reposted

FACCTs @faccts.de · Jul 28

Check out our most recent collaboration on atomic polarizabilities calculated with ORCA and how they can be used to improve openCOSMO-RS.

doi.org/10.1016/j.ce...

Calculation of atomic polarizabilities with ORCA 6.1:

www.faccts.de/docs/orca/6....

#ORCAqc #Solvation #CompChem #openCOSMORS

Redirecting

doi.org

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Reposted

FACCTs @faccts.de · Aug 4

Check out the recent paper on Excited-state methods based on state-averaged long-range CASSCF short-range DFT by Benjamin Helmich-Paris et al. And how to use it in ORCA 6.1.

doi.org/10.1039/D5CP...

www.faccts.de/docs/orca/6....

#ORCAqc #CompChem #QuantumChem #ChemSky #DFT

Excited-state methods based on state-averaged long-range CASSCF short-range DFT

In the present work we propose two distinct state-averaging (SA)-based methodologies for the calculation of excited states, in conjunction with the long-range complete active space self-consistent fie...

doi.org

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jul 13

We have just uploaded a short video featuring the original music that we played during the ORCA 6.1 release event.

youtu.be/WmQNCApfNeM

ORCA 6 1 Release - Theme Music

YouTube video by ORCA Quantum Chemistry

youtu.be

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jul 13

Cool!

Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social · Jul 4

In this week’s #JournalClub @jeanquertinmont.bsky.social discusses resolution of identity / density fitting approaches #compchem with a special focus on @orca-qc-official.bsky.social www.grynova-ccc.org/journal-club...

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 25

Outstanding work by Lucas - please check it out!

Reposted

FACCTs @faccts.de · Jun 22

We are visiting the WATOC 2025, Oslo! Come and visit our booth to discuss and join Christoph Riplingers talk on

Tuesday, 18:30 - Deciphering Ligand Interactions with Biomolecules Using Quantum Mechanical Methods

Hope to see you there!

#FACCTs #WATOC2025 #CompChemSky #ChemSky #ORCAqc #ORCA61

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 22

Thank you 🙏

orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 18

The videos from the ORCA 6.1 Release event are now online on the ORCA YouTube channel

The link to the opening talk is here and you will find the others in the ORCA 6.1. Release event playlist.

#qc #compchem #orca #FACCTs

www.youtube.com/watch?v=PkK_...

ORCA 6.1 Release: Frank Neese - Overview Talk

YouTube video by ORCA Quantum Chemistry

www.youtube.com

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 18

#orca #compchem #FACCTs #qc

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 18

Thanks to everyone who joined the release even for ORCA 6.1 yesterday. It was fun to interact with all of you.

ORCA6.1 is downloadable from the ORCA forum now

orcaforum.kofo.mpg.de/app.php/dlex...

Enjoy ORCA 6.1!

ORCA Forum - Downloads

orcaforum.kofo.mpg.de

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 16

Last teaser before the ORCA 6.1 release event tomorrow (Tuesday ,17.6.2025, 12:00CEST) - some new electronic structure methods that we are very excited about

here is the Zoom link again:
eu02web.zoom-x.de/j/6815327020...
Passcode:297206

#compchem #qc #orca #FACCTs

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 16

For those of you who are interested in in the ORCA 6.1 Release event tomorrow (17.6.2025, 12:00 CEST) but are not (yet) registered in the ORCA forum- here ist the zoom link

eu02web.zoom-x.de/j/6815327020...
Passcode:297206

Join our Cloud HD Video Meeting

Zoom is the leader in modern enterprise cloud communications.

eu02web.zoom-x.de

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 13

#compchem #orca #qc #FACCTs

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 13

Here is the Zoom Link for the ORCA 6.1 Release Event - please share widely!

Hope to see many of you there!

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 10

The ORCA 6.1 Release is approaching fast!
Save the date for June 17th, 12:00 CEST.

We will discuss many subjects at the event - here is another preview: improved Multiscale functionality in ORCA 6.1

#orca #FACCTs #compchem

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · Jun 5

The ORCA 6.1 release event is coming!
here is the schedule - we will walk you through the features and you can discuss with the developers in real time.
Looking forward to it!
#compchem #orca #FACCTs

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · May 30

Please check out our Nature Chemistry review on combining X-Ray spectroscopy and quantum chemistry

#orca #FACCTs #compchem

rdcu.be/eoEXx

Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy

Nature Reviews Chemistry - X-ray spectroscopy offers element-selective probes of diverse (bio)chemical systems. Close coupling of experiment with ab initio calculations unveils the rich electronic...

rdcu.be

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FACCTs @faccts.de · May 22

ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will feature various new energy decomposition methods developed by the Bistoni lab. ADLD is one of them, check out the paper doi.org/10.1021/acsc....

#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky

New energy decomposition methods coming with ORCA 6.1

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orca-qc-official.bsky.social @orca-qc-official.bsky.social · May 22

Dear ORCA community,

This week's preview for the ORCA 6.1 release on June 17th, 2025.

Here we feature the very nice work of Giovanni Bistoni and his group in Perugia concerning new approaches for energy decomposition. Stay tuned!

#compchem #orca #FACCTS

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