The new Skala is out!

In my case, it is more about multireference methods, because I deal with significant spin–orbit coupling and strong static correlation, which makes DFT a very poor choice. Any single-reference method is not ideal for these systems, but sometimes you can at least get a hint of what to expect.

Wave Function Theory haha.

Still wasting time on EPR-DFT, as if this time it will work. It won’t. WFT FTW. #chemchat

I hope he recovers well.

VIAMD now supports reading DCD trajectory files.
You can load and analyze trajectories directly within VIAMD as with other formats by first dropping a pdb file followed by a dcd trajectory. Give it a try and let me know what you think! github.com/scanberg/via...

#VIAMD #MolecularDynamics #Compchem

Nathan East & Paul Gilbert: "One Chord Challenge" at ArtistWorks YouTube video by ArtistWorks

www.youtube.com/watch?v=xYpz...

"The Ballad of Buster Scruggs" was the last movie I really, really, enjoyed. It was 2018.

#chemchat (for compchem, of course)

Your Kindle's not obsolete, it just needs a jailbreak - and I'll show you how it's done You can transform your old Kindle - even a bricked device - into the ultimate open-source reader. Here's how.

Your Kindle's not obsolete, it just needs a jailbreak — and I'll show you how it's done
You can transform your old Kindle — even a bricked device — into the ultimate open-source reader. Here's how.
www.zdnet.com/article/your...

a man wearing a blue sweater is sitting in front of a window . ALT: a man wearing a blue sweater is sitting in front of a window .

"As an emergency we had to turn off all the computational nodes in the cluster..." #chemchat

Tomorrow morning, 09.30h, #CompChem session at @iqccudg.bsky.social with an interesting second half:
Cu-riosities

#ShamelessSelfPromotion
#BThereOrBSquare

Welcome back, Ariane!

I am happy to share that I am back to my home country, Brazil, to be a lead researcher at the Brazilian Center for Research in Energy and Materials (CNPEM)!
My research group will keep working on binding kinetics, and on the development of methods to simulate the cell cytoplasm.
#compchem

Screenshot of "Manage Plugins" window in Avogadro2, including over 20 plugins. A table shows several plugins including generators, RDKit, cclib, build-ase, xtb, aimnet2, genice2, TurtleMol, multicharge, antechamber, chiraltube, etc. with a README on the right hand side and buttons to search, install from a local directory, remove selected, and install / update selected

Screenshot of an example plugin for Chiraltube, indicating n, m values, number of repeats, and material, with MoS2 selected and the generated nanotube in the background with yellow spheres for sulfur atoms and turquoise spheres for Mo atoms

Screenshot of ORCA input generator, showing Basic, SCF, Basis, and Electronic Property tabs, and input file text.

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

Rendering of Ziegler–Natta zirconium catalyst with blue-green translucent sphere representing the Zr atom, and ball-and-stick rendering of cyclopentadienyl (Cp) rings and methyl group

Screenshot of Avogadro 2 template tool, indicating a tab for Element: Formal Charge: and the options for Coordination selected, with options 1: Linear, 2: Linear, 3: Trigonal Planar, 4: Tetrahedral, 4: Square Planar, 5: Trigonal Bipyramidal, 5: Square Pyramidal, 6: Octahedral, 6: Trigonal Prism, 7: Pentagonal Bipyramidal, 8: Square Antiprism

Ball and stick rendering of chlorophyll c2 molecule with larger green sphere representing the Mg(II) ion

Screenshot of symmetric (D5d) ferrocene with rotation axes illustrated as red cylinders. Orange sphere is an iron atom, and grey-white cylinders indicate the cyclopentadienyl ligands. Dialog text indicates D5d symmetry, tabs for "Molecule", "Operations", "Subgroups" with operations active, indicating a table of symmetry elements, classes, and element. At the bottom of the dialog is Tolerance: Normal and a button "Detect Symmetry"

Inorganic and organometallic chemists — Avogadro 2.0 is for you...

A new template tool lets you build octahedral, tetrahedral, and other complexes in seconds. Click to add functional groups. Avogadro also detects symmetry and displays symmetry elements

#compchem #openscience #opensource

No fooling, Avogadro 2.0.0 is finally here!

Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️

avogadro.cc/install/
discuss.avogadro.cc

#opensource #openscience #compchem

Such an amazing work, guys!

Sotaque carioca: por que se fala chiado no Rio de Janeiro? | SOTAQUES DO BRASIL YouTube video by BBC News Brasil

www.youtube.com/watch?v=kJUU...

ORCA Meets Python─The ORCA Python Interface OPI The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...

Our paper on the #ORCA #Python Interface OPI is published in #JCTC!

pubs.acs.org/doi/full/10....

Check it out and join the OPI community.

OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs

#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Yeah, I totally agree with that! Those pesky organic chemists don't know the joy of d and f orbitals. haha
(just kidding!)

Today we tackle the chemistry of B and C groups.

Coaching calls availableLink in my ig bioSimon.Frwt#dji #avata2 #fpv YouTube video by Simon Frwt

www.youtube.com/shorts/uoPCW...

No. Not at all. Go for it!

"Over the last few years, American tech oligarchs have become the greatest argument against their own existence.
The sheer scale of their erratic behavior and political interference proves that extreme wealth concentration is a structural threat to society."
-Joni Askola

Yep, I have been in 9gag for 14.28 years.

😂 oh god...

Crippled Inside - Remastered 2010

open.spotify.com/track/5CG4RX...

#literature

I can help with Portuguese.