FACCTsAnalytical #Raman intensities are one of the notable new features of #ORCA 6.1 (MPI Kofo & FACCTs). Check the implementation paper by Frank Neese and Petra Pikulová.
https://doi.org/10.1063/5.0314723
Manual on Raman simulations:
Take a look at the article by Kataev and co-workers, in which ORCA’s GOAT algorithm is used to sample conformers of macrocycles.
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202525972
Try GOAT yourself and check out our tutorial:
https://www.faccts.de/docs/orca/6.1/tutorials/prop/goat.html
#ORCA #GOAT #CompChem #QuantumChem #ConformerSampling #Macrocycles #MolecularModeling
Avogadro ProjectOne week of Avogadro 2.0 highlights - and we're just getting started…
Download: https://avogadro.cc/install/
Join the community: https://discuss.avogadro.cc/
Thanks to everyone who contributed to making this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️
Avogadro ProjectOne week of Avogadro 2.0 highlights - and we're just getting started…
Download: avogadro.cc/install/
Join the community: discuss.avogadro.cc
Thanks to everyone who helped make this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️
#opensource #openscience #compchem
Avogadro 2.0 isn't just a viewer and editor — it's an extensible platform for chemistry
A plugin system lets you add ML & electrostatic models, new builders and tools. Already over 20 available…
Build the tools you need: avogadro.cc/develop/plug...
#avogadro #openscience #compchem #opensource
Avogadro 2.0 isn't just a viewer and editor — it's an extensible platform for chemistry
A plugin system lets you add ML & electrostatic models, new builders and tools. Already over 20 available:
- semi-empirical calculations via XTB & CREST
- ML potentials
- crystal packing & surface slab generation
- add solvent, build nanotubes, and more.
Build the tools you need: https://avogadro.cc/develop/plugins
#avogadro #openscience #compchem #opensource
Sometimes you just want to see a molecule move.
Run a quick MD simulation without leaving Avogadro — no scripts, no command line, no setup. The new auto-optimize tool includes a dynamics mode. Watch your molecule move and relax in real time. Great for teaching. Great for intuition. Just fun to watch.
Sometimes you just want to see a molecule move.
Run a quick MD simulation without leaving Avogadro — no scripts, no setup. The new auto-optimize tool includes a dynamics mode. Watch it move in real time. Great for teaching. Great for intuition. Just fun to watch.
#openscience #compchem #opensource
Visualize molecular orbitals and electron density easily with Avogadro 2.0.
Volumetric rendering of orbitals, plus van der Waals, solvent-accessible and solvent-excluded surfaces for biomolecular work. See the chemistry, not just the atoms.
#compchem #openscience #opensource
Visualize molecular orbitals and electron density easily with Avogadro 2.0.
Volumetric rendering of orbitals, plus van der Waals, solvent-accessible and solvent-excluded surfaces for biomolecular work. See the chemistry, not just the atoms.
