We are excited to be at EuChemS CompChem, Naples!
Join our team to learn more about ORCA and its new Python interface, OPI. Don’t miss Christoph Riplinger’s talk on Tuesday at 15:45.
We’re looking forward to discussing great science with many of you!
#ORCAqc #ORCA #CompChem #QuantumChem #ChemSky
Join our team to learn more about ORCA and its new Python interface, OPI. Don’t miss Christoph Riplinger’s talk on Tuesday at 15:45.
We’re looking forward to discussing great science with many of you!
#ORCAqc #ORCA #CompChem #QuantumChem #ChemSky
September 15, 2025 at 8:24 AM
We are excited to be at EuChemS CompChem, Naples!
Join our team to learn more about ORCA and its new Python interface, OPI. Don’t miss Christoph Riplinger’s talk on Tuesday at 15:45.
We’re looking forward to discussing great science with many of you!
#ORCAqc #ORCA #CompChem #QuantumChem #ChemSky
Join our team to learn more about ORCA and its new Python interface, OPI. Don’t miss Christoph Riplinger’s talk on Tuesday at 15:45.
We’re looking forward to discussing great science with many of you!
#ORCAqc #ORCA #CompChem #QuantumChem #ChemSky
Check out the latest release of QCxMS2 by @jogorges.bsky.social (@grimmelab.bsky.social) introducing CID. Thank you, Johannes, for interfacing it with ORCA as a QM engine!
#ORCAqc #ORCA6 #massspectrometry #CID #CompChem #ChemSky #CompChemSky
#ORCAqc #ORCA6 #massspectrometry #CID #CompChem #ChemSky #CompChemSky
QCxMS2 can now also simulate CID mass spectra.
Just published in #JASMS : doi.org/10.1021/jasms.5c00234
Grateful to my coauthors Stefan Grimme @grimmelab.bsky.social & Marianne Engeser @unibonn.bsky.social - this is the last project of my PhD and completes my work on QCxMS2!
#MassSpec #compchem
Just published in #JASMS : doi.org/10.1021/jasms.5c00234
Grateful to my coauthors Stefan Grimme @grimmelab.bsky.social & Marianne Engeser @unibonn.bsky.social - this is the last project of my PhD and completes my work on QCxMS2!
#MassSpec #compchem
Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration
Collision-induced dissociation mass spectrometry (CID-MS) is an important tool in analytical chemistry for the structural elucidation of unknown compounds. The theoretical prediction of the CID spectra plays a critical role in supporting and accelerating this process. To this end, we adapt the recently developed QCxMS2 program originally designed for the calculation of electron ionization (EI) spectra to enable the computation of CID-MS. To account for the fragmentation conditions characteristic of CID within the automated reaction network discovery approach of QCxMS2 we adapted the internal energy distribution to match the experimental conditions. This distribution can be adjusted via a single parameter to approximate various activation settings, thereby eliminating the need for explicit simulations of the collisional process. We evaluate our approach on a test set of 13 organic molecules with diverse functional groups, compiled specifically for this study. All reference spectra were recorded consistently under the same measurement conditions, including both CID and higher-energy collisional dissociation (HCD) modes. Overall, QCxMS2 achieves a good average entropy similarity score (ESS) of 0.687 for the HCD spectra and 0.773 for the CID spectra. The direct comparison to experimental data demonstrates that the QCxMS2 approach, even without explicit modeling of collisions, is generally capable of computing both CID and HCD spectra with reasonable accuracy and robustness. This highlights its potential as a valuable tool for integration into structure elucidation workflows in analytical mass spectrometry.
doi.org
September 9, 2025 at 11:53 AM
Check out the latest release of QCxMS2 by @jogorges.bsky.social (@grimmelab.bsky.social) introducing CID. Thank you, Johannes, for interfacing it with ORCA as a QM engine!
#ORCAqc #ORCA6 #massspectrometry #CID #CompChem #ChemSky #CompChemSky
#ORCAqc #ORCA6 #massspectrometry #CID #CompChem #ChemSky #CompChemSky
Great to see many of our collaborators and friends from the ORCA community including Michael Römelt, Dimitrios Pantazis, @podewitzlab.bsky.social, @letigonzalez.bsky.social, @kulikgroup.bsky.social, and many more at the QBIC VII in Berlin, Germany!
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
August 27, 2025 at 8:46 AM
Great to see many of our collaborators and friends from the ORCA community including Michael Römelt, Dimitrios Pantazis, @podewitzlab.bsky.social, @letigonzalez.bsky.social, @kulikgroup.bsky.social, and many more at the QBIC VII in Berlin, Germany!
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
#QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA
Hot off the press: “A Two-Level Preconditioner for the CASSCF Linear-Response Equations” by our scientific advisor Benjamin Helmich-Paris (@orca-qc-official.bsky.social). Its already part of ORCA 6.1, check it out!
doi.org/10.1021/acs....
#ORCA #ORCAqc #CompChem #QuantumChem #TheoChem #CASSCF
doi.org/10.1021/acs....
#ORCA #ORCAqc #CompChem #QuantumChem #TheoChem #CASSCF
A Two-Level Preconditioner for the CASSCF Linear-Response Equations
We present an efficient two-level strategy to accelerate the solution of the CASSCF linear-response eigenvalue problem using a customized Davidson algorithm. By identifying a subset of important response-vector components─the so-called P space─we compute and diagonalize full Hessian and metric matrix elements while treating the remaining Q-space components with a diagonal approximation. This approach decouples the orbital and configuration responses, enabling independent preconditioning of each component. Computational cost is further reduced through the resolution-of-the-identity approximation. We demonstrate significant performance gains across a diverse set of molecules, achieving speedups of up to 2.05 compared to the standard diagonal preconditioning. The largest efficiency gains are observed for MCTDA calculations involving many excited states and relatively small response-vector lengths. The two-level strategy is available in ORCA 6.1 and paves the way for extensions to dynamic polarizabilities, which require solving large-scale linear equations, as well as to time-dependent density functional theory and CI singles.
doi.org
August 25, 2025 at 9:20 AM
Hot off the press: “A Two-Level Preconditioner for the CASSCF Linear-Response Equations” by our scientific advisor Benjamin Helmich-Paris (@orca-qc-official.bsky.social). Its already part of ORCA 6.1, check it out!
doi.org/10.1021/acs....
#ORCA #ORCAqc #CompChem #QuantumChem #TheoChem #CASSCF
doi.org/10.1021/acs....
#ORCA #ORCAqc #CompChem #QuantumChem #TheoChem #CASSCF
Check out the recent paper by List, Neese et al. that ones more demonstrates the synergy of experiment and quantum chemistry powered by ORCA (DFT, GOAT, ...) @faccts.de @orca-qc-official.bsky.social
doi.org/10.1021/jacs...
ORCA: www.faccts.de/orca/
#ORCAqc #ORCA #Catalysis #CompChem #QuantumChem
doi.org/10.1021/jacs...
ORCA: www.faccts.de/orca/
#ORCAqc #ORCA #Catalysis #CompChem #QuantumChem
Pericyclic Umpolung in a Catalytic Asymmetric Diels–Alder Reaction of Tropone with Enol Ethers
One remarkable feature of catalysis in chemical synthesis is its capacity to override substrate-imposed reactivity and selectivity. The inversion of normal reaction patterns, commonly known as Umpolun...
doi.org
August 19, 2025 at 11:18 AM
Check out the recent paper by List, Neese et al. that ones more demonstrates the synergy of experiment and quantum chemistry powered by ORCA (DFT, GOAT, ...) @faccts.de @orca-qc-official.bsky.social
doi.org/10.1021/jacs...
ORCA: www.faccts.de/orca/
#ORCAqc #ORCA #Catalysis #CompChem #QuantumChem
doi.org/10.1021/jacs...
ORCA: www.faccts.de/orca/
#ORCAqc #ORCA #Catalysis #CompChem #QuantumChem
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
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
August 4, 2025 at 1:36 PM
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
doi.org/10.1039/D5CP...
www.faccts.de/docs/orca/6....
#ORCAqc #CompChem #QuantumChem #ChemSky #DFT
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
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
July 28, 2025 at 9:58 AM
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
doi.org/10.1016/j.ce...
Calculation of atomic polarizabilities with ORCA 6.1:
www.faccts.de/docs/orca/6....
#ORCAqc #Solvation #CompChem #openCOSMORS
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
www.faccts.de/docs/orca/6....
#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem
ORCA as External Optimizer - ORCA 6.1 TUTORIALS
www.faccts.de
June 26, 2025 at 8:32 AM
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
www.faccts.de/docs/orca/6....
#ORCAqc #FACCTs #gxTB #CompChem #QuantumChem
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: 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
June 23, 2025 at 12:14 PM
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: github.com/faccts/opi
Docs: www.faccts.de/docs/opi/1.0...
#ORCAqc #Python #FACCTs #CompChem #QuantumChem
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
Tuesday, 18:30 - Deciphering Ligand Interactions with Biomolecules Using Quantum Mechanical Methods
Hope to see you there!
#FACCTs #WATOC2025 #CompChemSky #ChemSky #ORCAqc #ORCA61
June 22, 2025 at 8:33 AM
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
Tuesday, 18:30 - Deciphering Ligand Interactions with Biomolecules Using Quantum Mechanical Methods
Hope to see you there!
#FACCTs #WATOC2025 #CompChemSky #ChemSky #ORCAqc #ORCA61
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
www.youtube.com
June 18, 2025 at 3:49 PM
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
The ORCA 6.1 online release event starts soon (12:00 CET), we hope to see you there!
ZOOM Webinar: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #ChemSky #CompChemSky #FACCTs #MPIKOFO
ZOOM Webinar: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #ChemSky #CompChemSky #FACCTs #MPIKOFO
Join our Cloud HD Video Meeting
Zoom is the leader in modern enterprise cloud communications.
eu02web.zoom-x.de
June 17, 2025 at 9:54 AM
The ORCA 6.1 online release event starts soon (12:00 CET), we hope to see you there!
ZOOM Webinar: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #ChemSky #CompChemSky #FACCTs #MPIKOFO
ZOOM Webinar: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #ChemSky #CompChemSky #FACCTs #MPIKOFO
ORCA 6.1 will be released tomorrow after the online event to which you are all invited! As a final appetiser, we have a sneak preview of some new methods that will be available in the new version.
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
June 16, 2025 at 11:03 AM
ORCA 6.1 will be released tomorrow after the online event to which you are all invited! As a final appetiser, we have a sneak preview of some new methods that will be available in the new version.
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
#ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky
Join us for the ORCA 6.1 online release event!
ZOOM Webinar
ORCA 6.1 Release Event - Jun 17, 2025 12:00 AM Amsterdam, Berlin, Rome, Stockholm, Vienna (CEST)
Link: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #FACCTs #CompChem #QuantumChem #ChemSky #CompChemSky
ZOOM Webinar
ORCA 6.1 Release Event - Jun 17, 2025 12:00 AM Amsterdam, Berlin, Rome, Stockholm, Vienna (CEST)
Link: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #FACCTs #CompChem #QuantumChem #ChemSky #CompChemSky
June 13, 2025 at 7:50 AM
Join us for the ORCA 6.1 online release event!
ZOOM Webinar
ORCA 6.1 Release Event - Jun 17, 2025 12:00 AM Amsterdam, Berlin, Rome, Stockholm, Vienna (CEST)
Link: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #FACCTs #CompChem #QuantumChem #ChemSky #CompChemSky
ZOOM Webinar
ORCA 6.1 Release Event - Jun 17, 2025 12:00 AM Amsterdam, Berlin, Rome, Stockholm, Vienna (CEST)
Link: eu02web.zoom-x.de/j/6815327020...
Passcode: 297206
#ORCA61 #ORCAqc #FACCTs #CompChem #QuantumChem #ChemSky #CompChemSky
New week, new ORCA 6.1 features (@faccts.de & @orca-qc-official.bsky.social )! Today we preview some improvements for multiscale- and large molecule simulations as well as some new properties and utilities. Stay tuned!
#ORCA61 #ORCAqc #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
#ORCA61 #ORCAqc #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
June 10, 2025 at 10:33 AM
New week, new ORCA 6.1 features (@faccts.de & @orca-qc-official.bsky.social )! Today we preview some improvements for multiscale- and large molecule simulations as well as some new properties and utilities. Stay tuned!
#ORCA61 #ORCAqc #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
#ORCA61 #ORCAqc #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
Save the Date! Join us for the ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) online release event on 17th June 2025 12:00 CEST. We look forward to many exciting discussions with you!
#ORCAqc #ORCA61 #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
#ORCAqc #ORCA61 #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
June 5, 2025 at 1:25 PM
Save the Date! Join us for the ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) online release event on 17th June 2025 12:00 CEST. We look forward to many exciting discussions with you!
#ORCAqc #ORCA61 #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
#ORCAqc #ORCA61 #FACCTs #QuantumChem #CompChem #ChemSky #CompChemSky
@faccts.de will be exhibiting at ICCS2025 (@intconfchemstr.social.edu.nl.ap.brid.gy)! We’re looking forward to meeting you all at booth 9 and invite you to attend Christoph Riplingers and Bernardo de Souza's (@bernadsz.bsky.social) talks.
#FACCTs #ORCAqc #ICCS2025 #ChemSky #CompChemSky #QuantumChem
#FACCTs #ORCAqc #ICCS2025 #ChemSky #CompChemSky #QuantumChem
May 28, 2025 at 9:01 AM
@faccts.de will be exhibiting at ICCS2025 (@intconfchemstr.social.edu.nl.ap.brid.gy)! We’re looking forward to meeting you all at booth 9 and invite you to attend Christoph Riplingers and Bernardo de Souza's (@bernadsz.bsky.social) talks.
#FACCTs #ORCAqc #ICCS2025 #ChemSky #CompChemSky #QuantumChem
#FACCTs #ORCAqc #ICCS2025 #ChemSky #CompChemSky #QuantumChem
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
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky
May 22, 2025 at 12:15 PM
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
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky
“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta
#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta
ai.meta.com/blog/meta-fa...
arxiv.org/abs/2505.08762
#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta
ai.meta.com/blog/meta-fa...
arxiv.org/abs/2505.08762
Sharing new breakthroughs and artifacts supporting molecular property prediction, language processing, and neuroscience
Meta FAIR is sharing new research artifacts that highlight our commitment to advanced machine intelligence (AMI) through focused scientific and academic progress.
ai.meta.com
May 15, 2025 at 11:02 AM
“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta
#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta
ai.meta.com/blog/meta-fa...
arxiv.org/abs/2505.08762
#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta
ai.meta.com/blog/meta-fa...
arxiv.org/abs/2505.08762
Amazing work and thank you very much for putting your trust into ORCA (@faccts.de & @orca-qc-official.bsky.social) to generate this impressive dataset!
#ORCAqc #ORCA6
#ORCAqc #ORCA6
The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N
May 15, 2025 at 10:59 AM
Amazing work and thank you very much for putting your trust into ORCA (@faccts.de & @orca-qc-official.bsky.social) to generate this impressive dataset!
#ORCAqc #ORCA6
#ORCAqc #ORCA6
Thank you very much for putting your trust into ORCA to generate this impressive dataset, its a great achievement! #ORCAqc @faccts.de @orca-qc-official.bsky.social
May 15, 2025 at 10:57 AM
Thank you very much for putting your trust into ORCA to generate this impressive dataset, its a great achievement! #ORCAqc @faccts.de @orca-qc-official.bsky.social
ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will bring many exciting new features. In the next weeks, we would like to preview some of them for you today starting with spectroscopy. Stay tuned for more!
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
May 14, 2025 at 9:56 AM
ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will bring many exciting new features. In the next weeks, we would like to preview some of them for you today starting with spectroscopy. Stay tuned for more!
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
#ORCA61 #ORCAqc #CompChem #QuantumChem #ChemSky #CompChemSky #NMR #EPR #Raman
Save the date! ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will be released on 17 June 2025.
#ORCA61 #ORCAqc #CompChem #CompChemSky #ChemSky
#ORCA61 #ORCAqc #CompChem #CompChemSky #ChemSky
May 12, 2025 at 8:32 AM
Save the date! ORCA 6.1 (@faccts.de & @orca-qc-official.bsky.social) will be released on 17 June 2025.
#ORCA61 #ORCAqc #CompChem #CompChemSky #ChemSky
#ORCA61 #ORCAqc #CompChem #CompChemSky #ChemSky