FACCTs @faccts_orca Twitter profile

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FACCTs

3 months

Missed the ORCA 6 Release Event? No problem, all talks are now available on our YouTube channel ( @faccts_orca ), the academic (MPI KoFo) ORCA channel (), and the ORCA forum (). #ORCAqc #ORCA6 #compchem

FACCTs

FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.

www.youtube.com

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FACCTs

@faccts_orca

4 months

ORCA 6 is coming! Save the date and stay tuned! #ORCAqc #ORCA6release #compchem

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FACCTs

@faccts_orca

3 months

ORCA6 is finally released! 🥳 Important links: * academics can download it directly from: commercial entities please contact info @faccts .de * we have a new on-line manual: * and updated tutorials:

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FACCTs

@faccts_orca

3 months

ORCA 6 ( @faccts_orca & MPI KoFo) is released and with it many more great new features! Today we would like to highlight some new features in the area of DFT, many of which were contributed by our friends from the @GrimmeLab . #ORCAqc #ORCA6 #compchem #DFT

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FACCTs

@faccts_orca

3 years

We are proud of Prof. Frank Neese, founder of ORCA and co-founder of @faccts_orca ! He will be awarded the Schrödinger Medal from @watoc2020 , which is given to honor outstanding theoretical and computational chemists. 🥳 #compchem

Great honor for theoretical chemists: Kohlenforscher Frank Neese receives the Schrödinger medal of...

www.kofo.mpg.de

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FACCTs

@faccts_orca

4 months

Over the next few weeks, we would like to give you a taste of some of the new features coming with ORCA 6 ( @faccts_orca ). This week we start with solvation methods including DRACO, openCOSMO-RS, the SOLVATOR tool and more. Stay tuned! #ORCA6 #ORCAqc #compchem #solvation

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FACCTs

@faccts_orca

3 months

ORCA6 release tomorrow! 🥳 The links for the release event are already here: We put a lot of effort there and hope you can make the best out of it. Please also join the ORCA forum for more detailed discussions: #compchem #ORCA6

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FACCTs

@faccts_orca

2 years

ORCA 6 is not out of the oven yet, but meanwhile we released a new bugfix version ORCA 5.0.4. Always up to date with the latest version! Free download for academics at Others please contact info @faccts .de. Have fun with ORCA! #compchem

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FACCTs

@faccts_orca

4 months

It’s solvation week! Today we want to highlight the SOLVATOR explicit solvation tool coming with ORCA 6 ( @faccts_orca ). Stay tuned for more teasers of new features! #ORCA6 #ORCAqc #compchem #solvation #solvator

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FACCTs

@faccts_orca

3 years

Want to try Computational Chemistry, but don't know where to start? Check out our hands-on ORCA Tutorials. And feel free to suggest new ones 😉. #compchem #learning

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FACCTs

@faccts_orca

4 months

New week, new features! This time we highlight new methods from the field of wave function theory. Stay tuned for more to come with ORCA 6 ( @faccts_orca ). We hope to see many of you at the release event next week! #ORCA6release #ORCAqc #wavefunctiontheory

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FACCTs

@faccts_orca

3 months

The D4 dispersion correction is now available for the whole actinide series and r²SCAN-3c can also be used for these elements within ORCA6. Check out the joint paper of the @grimme_lab , the MPI Kofo, and FACCTs ( @faccts_orca ). #ORCAqc #ORCA6 #actinides

Extension of the D3 and D4 London dispersion corrections to the full actinides series

Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force field methods. In this work, we extend the well...

pubs.rsc.org

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FACCTs

@faccts_orca

4 months

Today we highlight some of the multiscale methods and functionalities that are particularly useful for describing large and environment-dependent systems with ORCA6 ( @faccts_orca ). Stay tuned for more and don’t miss the release event at the end of July! #ORCA6 #ORCAqc #compchem

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FACCTs

@faccts_orca

3 years

Here is our second ORCA ONIOM tutorial from this series, now exploring mixing different DFT methods and even DLPNO-CCSD(T)! This time, we will investigate a reaction barrier and explain more details about the method. Hope you all enjoy it! #compchem

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FACCTs

@faccts_orca

3 years

Our newest ORCA 5.0.3 is out! It is a bugfix version only, but we recommend everybody to always keep updated. #compchem #update For academic users please download it from . Our industry partners will get the updated version as soon as possible.

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FACCTs

@faccts_orca

2 years

Prof. Frank Neese presented on #WATOC2020 some of the newest developments in multireference perturbation theory. Wait to see the new NEVPT2 versions coming! There is a huge gain in efficiency on the way 😉🤓

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FACCTs

@faccts_orca

1 year

We are proud to share that Prof. Frank Neese was granted with the 2024 ACS National Award in Inorganic Chemistry! Thanks for all the amazing work so far. We all know that the source of good work there is quite powerful and there is still more to come 🥳.

2024 ACS National Award winners announced

The national awards encourage the advancement of chemistry in all its branches, support research endeavors, and promote the careers of chemists

cen.acs.org

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FACCTs

@faccts_orca

2 years

In case someone missed: we want to highlight again the paper on "best-practice DFT protocols" by the @GrimmeLab @BurschMarkus @dermewes (and Andreas Hansen). It is open access and among the most accessed Angewandte papers of September 2022.

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculat...

onlinelibrary.wiley.com

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FACCTs

@faccts_orca

3 months

With ORCA 6 ( @faccts_orca & MPI KoFo @OrcaQuantumChem ), we have taken a significant step into its future! Frank Neese has discussed parts of this in his exciting perspective on the future of quantum chemical software. #ORCAqc #ORCA6 #quantumchem

A perspective on the future of quantum chemical software: the example of the ORCA program package

The field of computational chemistry has made an impressive impact on contemporary chemical research. In order to carry out computational studies on actual systems, sophisticated software is required...

pubs.rsc.org

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FACCTs

@faccts_orca

2 years

We would like to invite all of you to the next ORCA (online) user's meeting, coming in two weeks. The details can be found on the ORCA forum - If you want to present something, you can also send an abstract. There is no free, just drop in 😁. #compchem

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FACCTs

@faccts_orca

3 years

New ORCA multiscale tutorials! We are happy to announce a series of hands-on tutorials about multiscale methods in ORCA. In this first part, we will teach you how to use our ONIOM scheme to do split calculations using different methods. First one is:

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FACCTs

@faccts_orca

2 years

ORCA has been also used in solid-state applications, to help developing new materials capable of storing qbits - with potential use in telecom: #compchem #quantum

Spin-defect qubits in two-dimensional transition metal dichalcogenides operating at telecom...

Nature Communications - Defect centers in two-dimensional materials has shown promise for applications in quantum information and sensing. Lee et al. computationally discover a class of...

www.nature.com

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FACCTs

@faccts_orca

7 months

Congratulations! Frank Neese, Director at the Max-Planck-Institut für Kohlenforschung and co-founder of FACCTs ( @faccts_orca ), received the ACS Award in Inorganic Chemistry! #acsspring2024 #acsaward #mpikofo #inorgchem #theochem

And the winner is... Neese receives ACS-"Oscar"

At the ACS Spring Meeting in New Orleans, Frank Neese, Director at the Max Planck Institut für Kohlenforschung, has now been honored with the ACS Award in Inorganic Chemistry. This is a very special...

www.kofo.mpg.de

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FACCTs

@faccts_orca

2 months

The STC 2024 has opened its gates! Visit us at our booth and don't miss Bernardo de Souza's ( @bernadsz ) presentation about GOAT-REACT on Tuesday at 16:20. Also check out Jeroen Koopman's ( @jay_koopman ) poster P005 to learn more about ORCA. #STC2024 #ORCA #ORCA6 #CompChem

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FACCTs

@faccts_orca

3 years

Here is another ONIOM tutorial using ORCA! This time on reactions with the NEB-TS double string method. A basic example with r2SCAN-3c/XTB and a complicated one from the 2022 Nobel Prize winner @ListLaboratory . Comment for more suggestions!😉 #compchem

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FACCTs

@faccts_orca

10 months

The well-established DLPNO approximation can also be used with MP2 and double-hybrid DFT within ORCA ( @faccts_orca ). Check out the recent benchmark study on DLPNO double-hybrids by @BurschMarkus , Frank Neese, Stefan Grimme ( @GrimmeLab ) and co-workers.

Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

The unfavorable scaling (N5) of the conventional second-order Møller–Plesset theory (MP2) typically prevents the application of double-hybrid (DH) density functionals to large systems with more than...

pubs.acs.org

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FACCTs

@faccts_orca

7 months

The new version of the CREST program by Pracht and co-workers is a valuable tool to explore the low-energy molecular chemical space and provides a novel interface to ORCA ( @faccts_orca ) #compchem #ORCAqc

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FACCTs

@faccts_orca

2 months

We are working hard to make ORCA ( @faccts_orca & MPI Kofo) even better and more accessible. It's great that it is recognized by the community as “one of the most complete toolkits” ( @TheAlegreGroup ) in Quantum Chemistry. #ORCAqc #ORCA6 #TrendsInChemistry

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FACCTs

@faccts_orca

5 months

QM/MM and excited state simulations with ORCA ( @faccts_orca ) are powerful tools to understand photochemical processes. Check out the recent study by the @D_A_Pantazis group on the excitation landscape of the CP43 photosynthetic antenna complex. #ORCAqc

Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Photosystem II (PSII), the principal enzyme of oxygenic photosynthesis, contains two integral light harvesting proteins (CP43 and CP47) that bind chlorophylls and carotenoids. The two intrinsic...

pubs.rsc.org

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FACCTs

@faccts_orca

2 months

Are you also interested in trying out NEB-TS? Take a look at our tutorial to get started.

Julie Kovacs

@Kovac4186Julie

2 months

Having fun with these NEB transition-state calculations using #orca !!!

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FACCTs

@faccts_orca

1 year

PostDoc position on "theoretical and computational chemistry" at Univ. of Perugia, Italy, with one of our collaborators: If you are interested, send your CV and cover letter to giovanni.bistoni @unipg .it by November 10th! #catalysis #matsci #compchem

GIOVANNI BISTONI GROUP

Theoretical Chemistry and Computational Catalysis

giovannibistoni.wordpress.com

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FACCTs

@faccts_orca

5 months

Efficient and clean code is the basis of ORCA ( @faccts_orca ). Check out the new paper by Marvin Lechner, Frank Neese, and co-workers on the improved version of ORCA's automated code generator environment ORCA-AGE II. #ORCAqc

Code generation in ORCA: progress, efficiency and tight integration

An improved version of ORCA's automated generator environment (ORCA-AGE II) is presented. The algorithmic improvements and the move to C++ as the programming language lead to a performance gain of up...

pubs.rsc.org

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FACCTs

@faccts_orca

3 years

How good is double-hybrid DFT in predicting reaction barriers? This new paper from @group_ctm investigates some functionals and their reliability using ORCA 5.0 Double-hybrids in ORCA can also be used with the DLPNO approximation for further speed up!

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FACCTs

@faccts_orca

6 months

Local Energy Decomposition (LED) is a powerful tool within ORCA ( @faccts_orca ) to analyze non-covalent interactions. Check out the recent article by Bistoni, Neese, and co-workers on LED approaches for the quantification of London dispersion. #ORCAqc

Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to...

ConspectusLondon dispersion (LD) forces are ubiquitous in chemistry, playing a pivotal role in a wide range of chemical processes. For example, they influence the structure of molecular crystals, the...

pubs.acs.org

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FACCTs

@faccts_orca

1 month

NMR properties are an important part of the spectroscopic toolbox of ORCA 6 ( @FACCTs_ORCA & @OrcaQuantumChem ). The @Jackson_Lab , Otting and coworkers use calculated 19F NMR properties to study structural effects in proteins. #ORCAqc #ORCA6 #NMR

1.3 Å Crystal Structure of E. coli Peptidyl–Prolyl Isomerase B with Uniform Substitution of Valine...

(2S,3S)-4-Fluorovaline (FVal) is an analogue of valine, where a single CH3 group is substituted by a CH2F group. In the absence of valine, E. coli valyl-tRNA synthetase uses FVal as a substitute,...

pubs.acs.org

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FACCTs

@faccts_orca

9 months

Quantum chemistry can help to predict and interpret Raman spectra as recently demonstrated by Frenette and co-workers who use Grimme's ( @GrimmeLab ) r²SCAN-3c method within the ORCA ( @faccts_orca ) quantum chemistry package. #compchem #spectroscopy

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FACCTs

@faccts_orca

3 months

After many great discussions at VOA8, today is the right time to spotlight some new spectroscopy features in ORCA 6 ( @faccts_orca & MPI KoFo)! Check out the new manual to learn more (). #ORCAqc #ORCA6 #spectroscopy #compchem

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FACCTs

@faccts_orca

2 years

And here we are, presenting at #WATOC2020 ! Christoph Riplinger explained how ORCA can be used to generate high quality ensembles and their ECD spectra, which can be done rather efficiently and give predictions quite close to the experiments 🤓 #compchem

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FACCTs

@faccts_orca

2 months

Today we highlight another paper featuring the @BistoniGroup using Local Energy Decomposition (LED) and multi-layer ONIOM methods within ORCA to study 5′-Nucleoside Oligophosphate-RNase A interactions. Check out our tutorial on LED at #ORCAqc #ORCA6

Bistoni Group

@BistoniGroup

4 months

hot off the press📰 @ACSCentSci , in collaboration with the Raines ( @rtraines ) and Cummins ( @ccclabmit ) groups @MIT @ChemistryMIT , we use a multi-layer approach to model the entire biosystem and probe the ligand binding interactions with LED analysis #ORCA

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FACCTs

@faccts_orca

8 months

Did you know that ORCA has an interface to xtb? Check out our tutorials on multiscale methods also including QM/xTB ONIOM:

Grimme Lab

@GrimmeLab

8 months

xtb version 6.7.0 is now released! Use xtb to acquire density matrix and Raman activities utilizing the novel PTB method, incorporate solvation effects with the CPCM-X model, or conduct periodic force-field calculations with mcGFN-FF. #xtb #CompChem

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FACCTs

@faccts_orca

2 years

Part of the ORCA and FAccTs teams were having a great time during the #WATOC2020 ! Thank you for the great talks, enjoyable conversation in between and the opportunities to meet you all again in real-life 3D 😁🐋

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FACCTs

@faccts_orca

2 months

The first Quantum Mechanics in Pharma meeting starts today! Don't miss Christoph Riplinger’s ( @FACCTs_ORCA ) talk about "High-accuracy QM in life sciences: From drug properties to binding modes" at 15.40 (3:40 pm). #ORCAqc #ORCA6 #CompChem #QuantumChem #PharmaChem #QMinPharma2024

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FACCTs

@faccts_orca

3 years

Reaction rates beyond transition state theory? The new platform Overreact () from the group of @CaramoriFinoto can use ORCA for the QM part and include tunneling, concentration and the whole microkinetics into the models. #compchem

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FACCTs

@faccts_orca

1 year

We have an open PhD position to work on the PhotoCam network, in a joint collaboration between FACCTs and F. Neese + D. Pantazis from the MPI KOFO. If you are interested in excited states and multiscale methods, please follow the link below! #compchem

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FACCTs

@faccts_orca

9 months

Check out the novel machine learning-based spin-orbit coupling correction for NMR chemical shifts by @GrimmeLab and @BurschMarkus that can be used together with ORCA ( @faccts_orca ). #NMR #compchem #MachineLearning

Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations

As one of the most powerful analytical methods for molecular and solid-state structure elucidation, NMR spectroscopy is an integral part of chemical laboratories associated with a great research...

pubs.rsc.org

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FACCTs

@faccts_orca

4 months

We had a great time at @EuChemS_Congres in beautiful Dublin! Many thanks to all the amazing people who visited our booth and attended our talks. We hope to meet you all again soon! #ECC9 #ORCAqc

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FACCTs

@faccts_orca

5 months

Machine learning models require reliable training data and ORCA ( @faccts_orca ) is the ideal tool to generate large amounts of it. Check out the paper by Greb and colleagues, who used ORCA to predict fluoride ion affinities with their FIA-GNN model.

Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p‐Block‐Atom‐Based Molecules

The fluoride ion affinity (FIA) is among the most prominent descriptors for Lewis acidity. This paper presents FIA-GNN, a machine learning model that predicts FIA values in gas and solution (CH2Cl2)...

onlinelibrary.wiley.com

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FACCTs

@faccts_orca

3 months

Check out the recent @ScienceMagazine article on network control and emergence in stereoediting reactions in with contributions from FACCTs, the lab of @AlisonWendlandt , the @BistoniGroup , and Eugene Kwan! #ORCAqc #compchem

The sugar cube: Network control and emergence in stereoediting reactions

Stereochemical editing strategies have recently enabled the transformation of readily accessible substrates into rare and valuable products. Typically, site selectivity is achieved by minimizing...

www.science.org

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FACCTs

@faccts_orca

4 months

ORCA ( @faccts_orca ) helps to design new materials as demonstrated by Neese, Schnick, and co-workers who used embedded cluster models, excited states dynamics, and Local Energy Decomposition to predict a new narrow band red phosphor. #ORCAqc #compchem

A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+-doped...

We have previously presented a computational protocol that is based on an embedded cluster model and operates in the framework of TD-DFT in conjunction with the excited state dynamics (ESD) approach....

pubs.rsc.org

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FACCTs

@faccts_orca

7 months

ORCA ( @faccts_orca ) is a great tool to investigate structure-property relationships. Check out the great work of the Pantazis ( @D_A_Pantazis ) group using ORCA to correlate the structure of Ascorbate Peroxidase Compound II with its spectroscopic properties. #ORCAqc #CompChem

Mursaleem Ansari

@mansaribhu

7 months

Check out my latest publication in JACS about Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II @D_A_Pantazis @unpaired_spin @J_A_C_S @EnzymeChemistry

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FACCTs

@faccts_orca

1 year

Dr. Zikuan Wang and Prof. Frank Neese are developing a new semi-empirical method! The NOTCH has only 8 semi-empirical parameters and behaves as good as or even better than most contenders out there. Check out the latest paper about it: #compchem

Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic...

In this work, we develop a new semiempirical method, dubbed NOTCH (Natural Orbital Tied Constructed Hamiltonian). Compared to existing semiempirical methods, NO

pubs.aip.org

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FACCTs

@faccts_orca

4 months

The @EuChemS_Congres 2024 opened its gates today and we look forward to meeting many of you at our booth ( @faccts_orca ) and at our presentations throughout the week. #ECC9 #ORCAqc

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FACCTs

@faccts_orca

2 months

ORCA ( @faccts_orca ) & @OrcaQuantumChem ) offers a wide range of quantum chemical spectroscopy methods that can help solve complex chemical challenges. Learn more about them in our tutorials and our brand new online manual. #ORCAqc

Nuno A. G. Bandeira

@nuno_bandeira

2 months

Finally our paper is out. Very seldom you get an exercise in reactivity, electrochemistry and photochemistry all in the same project. @OrcaQuantumChem @faccts_orca Solar Light CO2 Photoreduction...

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FACCTs

@faccts_orca

3 years

Are you into X-Ray spectroscopy? ORCA is the tool to investigate and predict spectra. You can get much more than bare numbers, you can get insights 🧐. Check out this new JACS cover using it: #compchem #xray #synchrotron @BlaiseGoog @cutsail_lab

Combining Valence-to-Core X-ray Emission and Cu K-edge X-ray Absorption Spectroscopies to Experim...

A series of organometallic copper complexes in formal oxidation states ranging from +1 to +3 have been characterized by a combination of Cu K-edge X-ray absorption (XAS) and Cu Kβ valence-to-core...

pubs.acs.org

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FACCTs

@faccts_orca

9 months

It's great to see how ORCA ( @faccts_orca ) enables the investigation complex reaction mechanisms. The robust TS search with the nudged elastic band (NEB) method in ORCA is particularly helpful here. Check out the NEB tutorial on our homepage: #CompChem

Maren Podewitz

@PodewitzLab

9 months

Ever wondered whether olefin metathesis is possible with Mn? So did we, check out our latest #compchem study w @Kirchner_Lab @RaduTalmazan @JanPecak @tu_wien @chemistry_tuw

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FACCTs

@faccts_orca

9 months

Benchmarking quantum chemical methods is the key to assess their quality. ORCA ( @faccts_orca ) enables the generation of very accurate references and the efficient benchmarking of many methods as demonstrated for the new MME55 benchmark set by the @lgoer_compchem lab. #CompChem

Lars Goerigk

@lgoer_compchem

1 year

Very proud of @dawappett 's massive paper on the development of the new MME55 set for metalloenzyme reactions incl. a comprehensive benchmark analysis of DFT methods. #compchem #dft #ozchem

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FACCTs

@faccts_orca

5 months

Save the date to meet our team at the @EuChemS_Congres 2024 in Dublin! Discover our services and software solutions including the innovative ORCA ( @faccts_orca ) quantum chemistry software package and our smart workflow driver WEASEL. We hope to see many of you in Dublin! #ECC9

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FACCTs

@faccts_orca

8 months

The summer school of the MPI CEC is the ideal opportunity to learn more about how to use ORCA ( @faccts_orca ) in the field of quantum chemical spectroscopy of transition metal complexes. Until then, check out our ORCA tutorials () #compchem #spectroscopy

MPI-CEC

@mpicec_press

8 months

🔔 We are organising a Summer School again 🔔 SUMMER SCHOOL Spectroscopy and Electronic Structure of Transition Metal Complexes 📆 September 22-28, 2024 Now open for application! Join us! 👇

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FACCTs

@faccts_orca

3 years

For all you out there interested in #compchem and solid state physics, there will be an online event on "Advanced Research in Quantum Chemistry and Solid State Physics with ORCA, @CP2Kproject , TRAVIS, and CP-PAW" on Apr. 7-8. Registrations at:

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FACCTs

@faccts_orca

1 month

Large benchmark sets require an efficient quantum chemistry software like ORCA ( @FACCTs_ORCA & @OrcaQuantumChem ) 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

daruLabELTE

@daruLabELTE

2 months

Investigating reaction mechanisms? Better do confanal! Here is why: No worries, our protocol makes it a routine calculation! Into benchmarking? With 16k DFT-optimized structures, we got you Covered! #OnTheCover @JCIM_JCTC #CompChem Thx 4 help: @GrimmeLab

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FACCTs

@faccts_orca

6 months

ORCA ( @faccts_orca ) can help with the exploration of chemical reaction networks. Check out the recent article by the group of Markus Reiher on a human-machine interface for automatic CRN exploration #ORCAqc #compchem #reactionnetworks

A human-machine interface for automatic exploration of chemical reaction networks

Nature Communications - Automated reaction exploration is the key to systematic elucidation of chemical mechanisms. Here, the authors introduce a generally applicable algorithm to steer an...

www.nature.com

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FACCTs

@faccts_orca

3 months

Here is the link for today's second ORCA6 release session: More details on new the features and possibilities. Starts in 45 mins! (6 pm CET).

Join our Cloud HD Video Meeting

Zoom is the leader in modern enterprise video communications, with an easy, reliable cloud platform for video and audio conferencing, chat, and webinars across mobile, desktop, and room systems. Zoom...

eu02web.zoom.us

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FACCTs

@faccts_orca

3 months

Here is the link for this morning's ORCA6 release session: More details on new the features and possibilities. Starts in 5 mins! (8 am CET).

Video Conferencing, Web Conferencing, Webinars, Screen Sharing

Zoom is the leader in modern enterprise video communications, with an easy, reliable cloud platform for video and audio conferencing, chat, and webinars across mobile, desktop, and room systems. Zoom...

eu02web.zoom.us

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FACCTs

@faccts_orca

2 years

Need a cheap-yet-accurate method to include or understand noncovalent interaction energies? Check out the HFLD method from @ahmetaltunfatih , Giovanni Bistoni and Frank Neese, now featured as a cover from @JCIM_JCTC . #compchem

Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantifi...

The London dispersion (LD)-corrected Hartree–Fock (HF) method (HFLD) is an ab initio approach for the quantification and analysis of noncovalent interactions (NCIs) in large systems that is based on...

pubs.acs.org

0

6

19

FACCTs

@faccts_orca

6 months

A reliable data set is the foundation of any machine learning model and ORCA ( @faccts_orca ) is the perfect tool to generate high quality training data. The @GloriusGroup has utilized ORCA for their new EnTdecker platform, check it out! #ORCAqc #ML

EnTdecker − A Machine Learning-Based Platform for Guiding Substrate Discovery in Energy Transfer...

Due to the magnitude of chemical space, the discovery of novel substrates in energy transfer (EnT) catalysis remains a daunting task. Experimental and computational strategies to identify compounds...

pubs.acs.org

1

3

19

FACCTs

@faccts_orca

1 year

We are proud to announce Prof. Benjamin List @ListLaboratory , Nobel Prize of 2021 and a lead expert on catalysis, as a new member of our scientific advisory board. Welcome Prof. List, we hope together we can push the boundaries of modern chemistry!

Prof. Benjamin List is a new scientific advisor of FACCTs - FACCTs

benjamin list - faccts advisory board

www.faccts.de

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FACCTs

@faccts_orca

8 months

Complete-PNO-space extrapolation can help to compute even more accurate DLPNO-CCSD(T) data at reduced cost within ORCA ( @faccts_orca ). Check out the recent paper on CPS extrapolated references for enzymatically catalyzed reaction by the @lgoer_compchem lab. #compchem #dlpnoccsdt

Lars Goerigk

@lgoer_compchem

10 months

Congratulations to @dawappett on her latest paper on DLPNO-CCSD(T1) extrapolation techniques for enzyme models and their impact on DFT benchmarking, which got published in @JPhysChem A in the K. Raghavachari Festshrift. #compchem #ozchem

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FACCTs

@faccts_orca

3 years

If you are interested in phosphorescence, spin-orbit coupling and related, here is an interesting paper on room temperature phosphorescent materials on @J_A_C_S . It is using ORCA to simulate the excited states and spin-orbit coupling matrix elements from TD-DFT! #compchem

J. Am. Chem. Soc.

@J_A_C_S

3 years

Cross-Linked Polyphosphazene Nanospheres Boosting Long-Lived Organic Room-Temperature Phosphorescence @NTUsg @NtuChemistry #CrossLinked #Nanospheres #Phosphorescence @Nanotech_News @Nanotechnology

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1

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FACCTs

@faccts_orca

3 months

We will visit the 8th International Conference on vibrational Optical Activity ( @MertenLab ) at the Ruhr-University Bochum, Germany! Join us at our booth to learn more about our software solutions including the brand-new ORCA 6 ( @faccts_orca & MPI KoFo). #ORCAqc #VOA8 #compchem

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FACCTs

@faccts_orca

2 years

Prof. Frank Neese and a team from @RiverLane_io discuss electron correlation on JCTC - a topic of extreme relevance for the future of quantum computers and their use in quantum chemistry.

JCTC Papers

@jctc_papers

2 years

[ASAP] Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations

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7

30

0

1

17

FACCTs

@faccts_orca

2 months

Visit us at the STC2024 ( @GDCh_aktuell ) from September 2nd to 6th in Braunschweig, Germany! We look forward to meeting many of you at our booth and showing you many new features of ORCA 6 ( @faccts_orca & MPI Kofo). #ORCAqc #ORCA6 #compchem #STC2024

0

1

17

FACCTs

@faccts_orca

7 months

Young people are our future! The JCF Köln-Leverkusen ( @JungChemiker ) organized a beginners workshop on ORCA together with FACCTs ( @faccts_orca ). Many thanks to all participants and the JCF team, it was a really great experience! #ORCAqc #compchem #jungchemikerforum

0

17

FACCTs

@faccts_orca

3 months

We've made great progress in accurate predictions for life-science applications. Christoph Riplinger will be showcasing recent projects with our partners at the QM in Pharma this September in London. Register here: #ORCAqc #compchem #CADD #drugdiscovery

0

1

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FACCTs

@faccts_orca

2 months

Great to see, that you enjoy ORCA 6 ( @faccts_orca & MPI Kofo)! We are always happy to receive comprehensive feedback from the community to make ORCA even better. #ORCA6 #ORCAqc #chemtwitter #CompChem

Nicolas Neuman

@neuman_nicolas

2 months

New #youtube video! I tested the #GOAT method in #Orca6 with a corrole dimer and XTB! #compchem #chemtwitter @faccts_orca @bernadsz @grimmelab

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FACCTs

@faccts_orca

3 months

Day 2 at the VOA8 ( @MertenLab )! Don't miss Bernardo de Souza's ( @bernadsz , @faccts_orca ) talk at 11:50 a.m. on the explicit solvation tool SOLVATOR in ORCA 6 and its use in connection with VCD. We look forward to meeting many of you at our booth. #ORCA6 #VOA8 #compchem #SOLVATOR

0

1

15

FACCTs

@faccts_orca

2 months

Save the date! We ( @faccts_orca )will visit the 18th German Conference on Cheminformatics (GCC 2024, @GDCh_aktuell , @GDCh_CIC ) in Bad Soden am Taunus, Germany from November 3rd to 6th. Visit us to find out more about us and our tools. #GCC2024 #ORCA6 #CompChem #ChemInformatics

0

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FACCTs

@faccts_orca

2 years

Excited state dynamics using ORCA for QM part? Check out SHARC from @theo_chem

The González Group

@theo_chem

2 years

A #SHARC 🦈 race? Check who is faster in our just published @J_A_C_S paper! @univienna 🤝 @DTUtweet #compchem #photochem Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations

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FACCTs

@faccts_orca

2 years

Did you always wanted to talk (complain?) to the developers of your favorite code? Know how other people are using it? The 8th ORCA user's meeting starts tomorrow!🤓 Time for user's to present great work, and an opportunity for engagement/discussion. Links on the ORCA forum.

1

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FACCTs

@faccts_orca

6 months

Amazing work by the @ritter_lab ! Great to see that quantum chemistry powered by ORCA (FACCTs) can help to make important yet dangerous reactions safer! #ORCAqc #compchem #aryldiazonium

Ritter Lab

@ritter_lab

6 months

We are happy to present our newest publication in @ScienceMagazine about safer aryldiazonium chemistry! Nitrate is reduced to generate aryldiazoniums as fleeting intermediates for the direct conversion of anilines and aminoheterocycles to arylhalides.

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FACCTs

@faccts_orca

8 months

It is a great pleasure to be part of this fantastic project with such outstanding people!

Tobias Morawietz

@TobiasMorawietz

3 years

We are thrilled to announce the !AI.QU. project on bridging AI & QUantum mechanics 🤖🖥️ for rapid, accurate, and scalable in silico predictions, welcoming our first partners Nong Artrith @UniUtrecht @UUBeta & @faccts_orca !AI.QU. is funded by @Bayer 's Life Science Collaboration

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FACCTs

@faccts_orca

2 years

Here is a nice Science paper on [Pn]+ cations, their synthesis and structures from the @WeigandGroup . ORCA's DLPNO-CCSD(T) is an untrained method that can compute accurate energies for even the most unusual structures - such as these! #compchem

Homoatomic cations: From [P5]+ to [P9]+

The crystal structure determination of the phosphorus cation salt [P9][Ga2Cl7] and the mechanism of its formation are described.

www.science.org

0

3

14

FACCTs

@faccts_orca

2 years

Diatomic P-N molecule with a triple bond in solution? The @ccclabmit developed a new precursor for the elusive phosphorus mononitride. Some reaction mechanisms involved were studied using ORCA and the results are published at @NatureChemistry

Taming phosphorus mononitride

Nature Chemistry - Precursors for the release of phosphorus mononitride in solution under mild conditions have remained elusive. Now, an explosive anthracene-stabilized azidophosphine has shown PN...

www.nature.com

1

14

FACCTs

@faccts_orca

3 years

And the nice cover art 🙂

0

1

12

FACCTs

@faccts_orca

10 months

What an impressive number of data and many of them were computed with ORCA ( @faccts_orca ). It's amazing what efficient quantum chemistry codes can make possible!

Adrian Roitberg

@adrian_roitberg

10 months

Great work by Kate Huddleston @khuddzu to put all of this together. Over 47 million single point calculations at different levels of theory, for organic molecules containing C,H,N,O,S,F and Cl. @gpusciguy @Zubatyuk @olexandr @NachoPickering Find it at:

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FACCTs

@faccts_orca

2 years

A few people from the ORCA team will also be there!

ICQC2023

@icqc2023

2 years

#compchem #conference is #hardcore and #materialscience #molecularbiology Further Great Speakers: @GhoshDebashree1 @theo_chem Software news: @faccts_orca @QChemSoftware @PSI_Code @CP2Kproject @daltonprogram @DIRACprogram pyscf Block Molcas Tmole gamess nw

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FACCTs

@faccts_orca

2 years

A stable triradical molecule! Three unpaired electrons hanging around with a halftime of up to 6h 😁. @J_A_C_S @unlchemistry @UNLincoln Using ORCA to investigate the electronic structure - which is not trivial at all.

High-Spin S = 3/2 Ground-State Aminyl Triradicals: Toward High-Spin Oligo-Aza Nanographenes

We report high-spin aminyl triradicals with near-planar triphenylene backbones. Near-planarity of the fused aminyl radicals and the 2,6,10-triphenylene ferromagnetic coupling unit (FCU), magnetically...

pubs.acs.org

0

2

13

FACCTs

@faccts_orca

8 months

OPEN POSITION! We are looking for a Front-end Web Developer to join our team at FACCTs! Find more information on our homepage: #openposition #jobs #frontenddeveloper

Open Position as Front-end Web Developer (full or part time) - FACCTs

FACCTs is looking for a talented Front-end Web Developer (full or part time) to work on our frontend web application that allows chemists to run and analyze physics-based simulations as part of their...

www.faccts.de

2

13

FACCTs

@faccts_orca

7 months

The Analytica 2024 has opened its gates! We look forward to meeting many of you at our booth 324-6 in hall A3. Also don't miss our talks: Tuesday, 09.04., 16:30 (Forum Biotech) Thursday, 11.04., 15:30 (Forum Laboratory & Analysis) #analytica2024 #ORCAqc

0

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FACCTs

@faccts_orca

8 months

Meet FACCTs ( @faccts_orca ) at the Analytica 2024 ( @analyticaFair )! We hope to see many of you in Munich at Hall A3 Booth 324-6. #compchem #analytica2024 #ORCAqc

Meet FACCTs at the Analytica 2024! - FACCTs

The Analytica is the world’s leading trade fair for laboratory technology, analysis, and biotechnology. Save the date to meet our team in Munich and discover our quantum chemical analysis laboratory....

www.faccts.de

0

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FACCTs

@faccts_orca

3 years

Another nice cover paper using ORCA! Congratulations @SoumenChem and @kalishankar4

Soumen Ghosh

@SoumenChem

3 years

My work with @kalishankar4 on inverted singlet-triplet molecules is featured on the cover of @JPhysChem A. This is my first cover! #compchem

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FACCTs

@faccts_orca

2 years

Determining H-atom positions in crystals can be hard if you can't afford neutron diffraction right? This new idea from @EJShotton and @SLMSchroeder use ORCA to combine DFT and NEXAFS (X-ray) experiments and localize our tiny little friends. #compchem

Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density...

It is important to be able to identify the precise position of H-atoms in hydrogen bonding interactions to fully understand the effects on the structure and properties of organic crystals. Using a...

pubs.acs.org

1

3

11

FACCTs

@faccts_orca

3 years

Prediction of solid-state #NMR using one of ORCA's new multiscale methods: the Crystal QM/MM. The final correlation between experiment and theory was quite good, and the authors go as far as using DLPNO + double-hybrid DFT to calculate the NMR shiledings! #compchem

JCTC Papers

@jctc_papers

3 years

[ASAP] High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

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9

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11

FACCTs

@faccts_orca

3 years

We have been working together with @RiverLane_io in hybrid methods to allow for #compchem in classical + #QuantumComputing . Here goes a explanatory thread, together with a link for the arXived paper!

Riverlane

@RiverLane_io

3 years

Check out our latest research with Astex and @faccts_orca !: . TL;DR we present an embedding method for quantum mechanical calculations done on a quantum computer, and apply it to two pharma-relevant proof-of-concept cases. 🧵👇

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FACCTs

@faccts_orca

3 years

Prediction of transition metal redox potentials in water with an average accuracy of .13 V using DLPNO-CCSD(T) + multilevel for the solvation sphere! Microsolvation at its finest 🌊, and all done using ORCA.

Dimitrios A. Pantazis

@D_A_Pantazis

3 years

Congratulations to Sinjini @_unpaired_spin for the first paper of her PhD! #compchem #jctc_papers

5

10

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FACCTs

@faccts_orca

3 years

We are very excited to be able to collaborate with the development of new industry-oriented Artificial Intelligence! Together with @Bayer and N. Artrith from the @UniUtrecht , we are now part of the !AI.QU project, which envisions filling that gap between #AI and #compchem .

Tobias Morawietz

@TobiasMorawietz

3 years

We are thrilled to announce the !AI.QU. project on bridging AI & QUantum mechanics 🤖🖥️ for rapid, accurate, and scalable in silico predictions, welcoming our first partners Nong Artrith @UniUtrecht @UUBeta & @faccts_orca !AI.QU. is funded by @Bayer 's Life Science Collaboration

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11

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FACCTs

@faccts_orca

3 years

There is an open Post Doc position to work with multireference methods for spectroscopy at the MPI-KOFO, in the group led by Dr. Benjamin Helmich-Paris. Check it out if you are excited about excited states 🤓 #compchem

Job Offers Organic Synthesis

www.kofo.mpg.de

0

5

8

FACCTs

@faccts_orca

2 years

Happy to see ORCA also being used in education! Thanks for putting the effort there 😁🐋.

0

7

FACCTs

@faccts_orca

3 years

Frank Neese will also be giving lectures at the QM European Summer School of 2022!

CTI team

@theochem_ISCR

3 years

📢For all enthusiasts of quantum chemistry (QM): The 18th European Summer school in QM will take place from September 11 to September 24 2022! Registration opens Tuesday March 22, 2022 at 9:00 (am) CET. For more info see the following link⬇️ @RFCTheo

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FACCTs

@faccts_orca

3 months

This work was also made possible by the new Dynamic Polarizabilities feature in ORCA 6 implemented by Benjamin Helmich-Paris (MPI Kofo) and Miquel Garcia Ratés ( @faccts_orca ).

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FACCTs

@faccts_orca

2 years

Nice paper on paramagnetic NMR prediction using DLPNO-CCSD(T) + VPT2 from ORCA 5!

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