PSI4
@PSI_Code
Psi4: An Open-Source Ab Initio Quantum Chemistry Program
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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 @openforcefield. 🙏to the National Research Platform for supplying all the compute for this important endeavor!
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
We are highlighting talks/tutorials from MolSSI’s recent workshop on HPC in Computational Chemistry & Materials Science. The first is from @LoriMBurns on "11 Simplifying Multilevel Quantum Chemistry Procedures through Psi4 and QCArchive." youtube.com/watch?v=mNkp_8…
youtube.com
YouTube
11 Simplifying Multilevel Quantum Chemistry Procedures through Psi4...
...and our force fields can now be entirely derived using open source software. Many thanks to software infrastructure from @openforcefield @openmm_toolkit @PSI_Code @MolSSI_NSF and many others for making this possible!
We've been doing very large numbers of QM calculations to create data sets for AI models to facilitate force field development. Finding @PSI_Code to be of great utility for these calculations.
Everyone wants to train models, no one wants to create data. When was the last time you labeled/collected data yourself to train a model? :)
Love at first screen calculating non-covalent interactions in algal phycobiliproteins using SAPT in @PSI_Code. 🤣
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 @PSI_Code . arxiv.org/abs/2110.06812. With @A_Aspuru_Guzik
![JakobKottmann's tweet image. 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 @PSI_Code . arxiv.org/abs/2110.06812. With @A_Aspuru_Guzik](https://pbs.twimg.com/media/FB_c1UlWEAA4j89.jpg)
A hybrid PsiCon'21 will be hosted by UGA on Fri, Dec 3 and Sat, Dec 4. Register now at psicode.org
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!
The MolSSI is thrilled to announce that Ashley Ringer McDonald @CalPoly is joining the Board of Directors as Co-director for Education, Training, and Faculty Development! Working with @jessica_a_nash, @ARingerMcDonald will further strengthen the MolSSI’s educational outreach.
Also @PSI_Code 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
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!
Check out the 1.4 release of Psi4! Release notes: github.com/psi4/psi4/rele… Downloads: psicode.org/installs/v14/
Tiny script to visualize normal modes from molden files (e.g computed using @PSI_Code ) in jupyter notebooks. github.com/duerrsimon/nor…
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
We are planning something similar for our Introduction to Electronic Structure methods course and we'll be most likely using @PSI_Code and JupyterBook. They also have some inspiration notebooks available under free license: github.com/Psi4Education/…
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