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Serenity

@QCSerenity
 Münster, Germany
github.com/qcserenity
Joined January 2018
  • Tweets49
  • Following113
  • Followers115
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🎉Today we released Serenity v1.5.0! 🎉 A complete list of changes and new features can be found in the link below. Thanks for all the hard work by everyone involved. github.com/qcserenity/sereni… #compchem

Release Release 1.5.0 · qcserenity/serenity

Release 1.5.0 (13.02.2023) Technical Features CMake: changed "native" to "x86-64" as the default option for the march compile flag Dependencies Updates the default Libxc libr...

github.com
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Recently Serenity was featured the ten year update of a subsystem DFT focussed review by Johannes and Christoph (@chjacob). Time flies when you are developing sDFT! 😄 doi.org/10.1002/wcms.1700
Subsystem density‐functional theory (update)

Subsystem density‐functional theory (update)

Subsystem DFT offers highly efficient, fully quantum-chemical descriptions of molecular properties for embedded systems, such as chiroptical properties of a chiral molecule (ibuprofen, blue) in a...

wires.onlinelibrary.wiley.com
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Congratulations and well done everyone. Happy to see this published, and even happier, Serenity could contribute.
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[2307.04508] Laplace-Transform GW #compchem arxiv.org/abs/2307.04508
Accelerating Analytic-Continuation GW Calculations with a Laplace...

Accelerating Analytic-Continuation GW Calculations with a Laplace...

We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, namely, natural...

arxiv.org
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[JCTC] [ASAP] Correction to “Subsystem-Based GW/Bethe–Salpeter Equation” dlvr.it/SnBjSz

Correction to “Subsystem-Based GW/Bethe–Salpeter Equation”

In the original publication,1 the working equations for the screened Coulomb interaction including environmental contributions (eqs 55 and 56 in ref 1) con

pubs.acs.org
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First paper from the group is out in @PCCP, part of @Bench_unigoe themed collection... Great work by Zohreh together with Lukas, Moritz and Johannes @QCSerenity... pubs.rsc.org/en/content/arti… #compchem
On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry†

On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry†

In this work, we investigate the accuracy of the local molecular orbital molecular orbital (LMOMO) scheme and projection-based wave function-in-density fun

pubs.rsc.org
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We have collected all the new features and written an overview of what is possible with @QCSerenity. Thanks to everyone involved. #compchem doi.org/10.1002/wcms.1647
The subsystem quantum chemistry program Serenity

The subsystem quantum chemistry program Serenity

Exploiting the subsystem structure of molecules and molecular aggregates is at the heart of the SERENITY program. The new version of this code features highly efficient modules for coupled response...

wires.onlinelibrary.wiley.com
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An extended subsystem-based method to reliably calculate isotropic EPR hyperfine couplings. A detailed study of opposing overdelocalization and overlocalization effects with ossible applications towards large (bio)molecular systems. @QCSerenity @p_esch01 go.acs.org/2Uz
Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-D...

Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-D...

Abstract. We present a systematic benchmark of isotropic electron-paramagnetic-resonance hyperfine coupling constants calculated for radical cation and ani

pubs.acs.org
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Paper News: Reliable isotropic EPR hyperfine couplings from subsystem methods. Here Patrick (@p_esch01) and Denis study the opposing effects of overdelocalization and overlocalization in detail. pubs.acs.org/doi/10.1021/acs… #CompChem
Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-D...

Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-D...

Abstract. We present a systematic benchmark of isotropic electron-paramagnetic-resonance hyperfine coupling constants calculated for radical cation and ani

pubs.acs.org
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Paper News: A subsystem-based toolbox for spin density-based properties. A perspective on open questions and possible developments toward challenging future applications. Well done, Patrick! #compchem aip.scitation.org/doi/full/1…
Subsystem density-functional theory: A reliable tool for spin-density based properties

Subsystem density-functional theory: A reliable tool for spin-density based properties

Subsystem density-functional theory compiles a set of features that allow for efficiently calculating properties of very large open-shell radical systems such a

pubs.aip.org
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Paper News: Specialized DLPNO-CC orbital pair selection for reaction energies, based on pair correlation energy changes. Well done Moritz! scitationinfo.org/1XPS-7ZB1S… #compchem
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Serenity is one of the available DFT interfaces in the back end: github.com/qcscine/puffin Happy to see the support!

GitHub - qcscine/puffin

Contribute to qcscine/puffin development by creating an account on GitHub.

github.com
Jan Unsleber (@Nabbelbabbel) profile pictureJan Unsleber@Nabbelbabbel23 Jun 2022
Chemoton has made it onto GitHub! v2.0.0 is also on the PyPI. Its BSD-3 licensed, so have fun with it everyone! Of course a huge thanks to everyone involved. This has been a long time in the making, and we are already preparing v2.1.0. github.com/qcscine/chemoton #compchem
GitHub - qcscine/chemoton

GitHub - qcscine/chemoton

Contribute to qcscine/chemoton development by creating an account on GitHub.

github.com
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[ASAP] Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition ift.tt/F3fDHAT

Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the...

Abstract. Range-separated hybrid functionals making use of a smooth separation of the Coulomb operator in terms of the error function and its complement ha

pubs.acs.org
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Origin-independent ECD in the length-gauge representation without London atomic orbitals? Well yes, we have something new for you! doi.org/10.1063/5.0088922 Well done Niklas, and thanks to @carimarco #compchem
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Want to learn more about subsystem time-dependent density-functional theory? An overview is given in this recent Perspective. @QCSerenity @WWU_Muenster go.acs.org/pz

The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density...

Abstract. The theoretical understanding of photoinduced processes in multichromophoric systems requires, as an essential ingredient, the possibility of acc

pubs.acs.org
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Johannes and Johannes giving a perspective on TDDFT in sub- and supersystems. Many of the discussed methods can be found in @qcserenity. #compchem doi.org/10.1021/acs.jpclett.…

The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density...

Abstract. The theoretical understanding of photoinduced processes in multichromophoric systems requires, as an essential ingredient, the possibility of acc

pubs.acs.org
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[ASAP] Solvation Free Energies in Subsystem Density Functional Theory ift.tt/3FYRFW4
Solvation Free Energies in Subsystem Density Functional Theory

Solvation Free Energies in Subsystem Density Functional Theory

Abstract. For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit

pubs.acs.org
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Serenity v1.4.0 has just been released. Thanks for all the hard work by everyone involved. New features include: - Utilization of cholesky decomposition - Calculations w. ext. electric fields - Response calculations (CC2, ADC(2), ...) - ... github.com/qcserenity/sereni…
Release Release 1.4.0 · qcserenity/serenity

Release Release 1.4.0 · qcserenity/serenity

Release 1.4.0 (21.10.2021) Functionalities General/Other Features SCF convergence thresholds were changed! The new defaults are energy convergence threshold: 5e-8 (old: 1e-8) density convergenc...

github.com
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Paper News: Subsystem-Based GW/Bethe−Salpeter Equation. A great collaboration within the Center For Multiscale Theory and Computation (CMTC) @WWU_Muenster. #compchem pubs.acs.org/doi/10.1021/acs…

Subsystem-Based GW/Bethe–Salpeter Equation

Abstract. Subsystem Density-Functional Theory and its extension to excited states, namely, subsystem Time-Dependent Density-Functional Theory, have been pr

pubs.acs.org
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Density functional theory based embedding approaches for transition-metal complexes. Our perspective on the field of wavefunction-in-DFT embedding for molecular transition-metal systems. #compchem doi.org/10.1039/D0CP05188H
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