Serenity

[Serenity @QCSerenity]

🎉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.
https://t.co/ColSXbE9n3 #compchem

[Serenity @QCSerenity]

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! 😄 https://t.co/rZPHGEcYCM

[Serenity @QCSerenity]

Congratulations and well done everyone. Happy to see this published, and even happier, Serenity could contribute.

[Pierre-Francois Loos @TitouLoos]

[2307.04508] Laplace-Transform GW #compchem https://t.co/BAyJGrvFBC

[CompChemNews @CompChemNews]

[JCTC] [ASAP] Correction to “Subsystem-Based GW/Bethe–Salpeter Equation” https://t.co/ynhw909nCI

[Milica Feldt @FeldtMilica]

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...
https://t.co/KiQmjcWpCp
#compchem

[Serenity @QCSerenity]

We have collected all the new features and written an overview of what is possible with @QCSerenity. Thanks to everyone involved. #compchem
https://t.co/MTWbSzoNuG

[The Journal of Physical Chemistry @JPhysChem]

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
https://t.co/yzEKKPatil

[Serenity @QCSerenity]

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.
https://t.co/ZAYl3EGlT3 #CompChem

[Serenity @QCSerenity]

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 https://t.co/vX3HBdDjAP

[Serenity @QCSerenity]

Paper News: Specialized DLPNO-CC orbital pair selection for reaction energies, based on pair correlation energy changes. Well done Moritz!
https://t.co/2cqmYawLRa #compchem

[Serenity @QCSerenity]

Serenity is one of the available DFT interfaces in the back end: https://t.co/qpfna6f14I

Happy to see the support!

[Jan Unsleber @Nabbelbabbel]

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.

https://t.co/M0TKDRze8P #compchem

[JCTC Papers @jctc_papers]

[ASAP] Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition https://t.co/e95pJrZV1D

[Serenity @QCSerenity]

Origin-independent ECD in the length-gauge representation without London atomic orbitals? Well yes, we have something new for you! https://t.co/lnJpVqTG3H
Well done Niklas, and thanks to @carimarco #compchem

[The Journal of Physical Chemistry @JPhysChem]

Want to learn more about subsystem time-dependent density-functional theory? An overview is given in this recent Perspective. @QCSerenity @WWU_Muenster
https://t.co/DWnSofitch

[Serenity @QCSerenity]

Johannes and Johannes giving a perspective on TDDFT in sub- and supersystems. Many of the discussed methods can be found in @qcserenity. #compchem https://t.co/s3Atjw3NwL

[JCTC Papers @jctc_papers]

[ASAP] Solvation Free Energies in Subsystem Density Functional Theory https://t.co/xEjLBdEkPs

[Serenity @QCSerenity]

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), ...)
- ...

https://t.co/u3VRElO4iH

[Serenity @QCSerenity]

Paper News: Subsystem-Based GW/Bethe−Salpeter Equation. A great collaboration within the Center For Multiscale Theory and Computation (CMTC) @WWU_Muenster. #compchem
https://t.co/it9RMtgv4T

[Serenity @QCSerenity]

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
https://t.co/baSzwxzmjz