Sebastian Kozuch Comp Chem 🎗️ We are planning something similar for our Introduction to Electronic Structure methods course and we'll be most likely using PSI4 and JupyterBook. They also have some inspiration notebooks available under free license: github.com/Psi4Education/…

Simon Duerr Sebastian Kozuch Comp Chem 🎗️ PSI4 This. Psi4 python with tutorials is great - too many students (and academics) think QM is a magic black box. Step by step development and seeing the matricies really demystify the process. Method selection/ data processing can come after

Tiny script to visualize normal modes from molden files (e.g computed using PSI4 ) in jupyter notebooks. github.com/duerrsimon/nor…

We used metadynamics simulations to generate three diverse conformers per molecule and optimized the structures using the GFN2-xTB semi-empirical method. DFT properties were calculated using the open-source PSI4. (3/5)

Check out the 1.4 release of Psi4! Release notes: github.com/psi4/psi4/rele… Downloads: psicode.org/installs/v14/

On Wednesday afternoon at #ACSFall2021, Ryan Fortenberry will be talking about our Psi4Education program. It’s a hybrid session so you can join in-person or virtually!

Stijn De Baerdemacker Derk Kooi UNB Chemistry Fredericton Also PSI4 has some great notebooks already too (github.com/psi4/psi4numpy). I'd also recommend cclib for reading output, and orbkit or Horton (gbasis, etc.) for orbitals, density, etc. I haven't taught Python for undergrad quantum but to viz ψ and ψ*ψ volumes

I am so excited and honored to be joining the MolSSI Board of Directors! The MolSSI Education mission is critical for the ongoing and future success of the computational molecular science discipline, and I am really excited to be contributing to this vital work!

Explicit correlation for quantum algorithms: Philipp Schleich has explored and implemented Kong and Valeev's [2]-R12 within tequila. Either with MRA orbitals through madness or standard basis sets through PSI4 . arxiv.org/abs/2110.06812. With Alan Aspuru-Guzik

ACS COMP Love at first screen calculating non-covalent interactions in algal phycobiliproteins using SAPT in PSI4. 🤣

A hybrid PsiCon'21 will be hosted by UGA on Fri, Dec 3 and Sat, Dec 4. Register now at psicode.org

Had a great first day of PsiCon21 at UGA!

We've been doing very large numbers of QM calculations to create data sets for AI models to facilitate force field development. Finding PSI4 to be of great utility for these calculations.

...and our force fields can now be entirely derived using open source software. Many thanks to software infrastructure from Open Force Field Initiative OpenMM PSI4 MolSSI and many others for making this possible!

We are highlighting talks/tutorials from MolSSI’s recent workshop on HPC in Computational Chemistry & Materials Science. The first is from Lori Burns on "11 Simplifying Multilevel Quantum Chemistry Procedures through Psi4 and QCArchive." youtube.com/watch?v=mNkp_8…

This year’s Psi4 Developers’ Conference, PsiCon 2022, will take place in Blacksburg, VA, on Dec 9 and 10 at the Inn at Virginia Tech. Registration is available at the Psi website. psicode.org

On Friday (April 5), the MolSSI QCArchive/OpenFF server logged over 1.09 million completed calculations in 24 hours--over 12 per sec, for creating better forcefields by Open Force Field Initiative. 🙏to the National Research Platform for supplying all the compute for this important endeavor!