PSI4

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

@Tallakahath Sorry for the trouble you're having. Libint2 is indeed a little complicated nowadays when not using conda. The source/build conditions have changed a bit this year (github.com/psi4/psi4/issu…), so if your final build shows problems, please post, and I may be able to pinpoint.

something is wrong with the macros defined in the libint2 build I was using (which came upstream from one of the psi4 devs???) so now I get to recompile libint2 again, which took 3 hours...

I have spent ENTIRELY too much time today trying to compile psi4 outside of conda. (I have to do it outside of conda for Reasons, I swear)

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…

...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.

Had a great first day of PsiCon21 at UGA!

@ACSCOMP 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

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!

@VH__chavez @michaelriver @inigo_iribarren Could you add these to psi4/psi4numpy? It would be great to have additional examples there!

Hi @LatinXChem ! I'm very happy to show my work about 'Electron density shifts quantification' in the #LXChemComp category. I hope you enjoy it as much as I enjoyed doing both the research and the poster! Questions are more than welcome! Happy reading! #Comp094 Thread below👇

@cortogantese @DerkKooi @ChemistryUNB 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!

@andyj10224 Awesome! Congratulations and glad to have you on board!

@PSI_Code The first edition I have made a contribution to 😄 #compchem #undergradresearch

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

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 @PSI_Code. (3/5)