PSI4

Psi4: An Open-Source Ab Initio Quantum Chemistry Program

[MolSSI @MolSSI_NSF]

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!

[MolSSI @MolSSI_NSF]

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.

https://t.co/p9Kch4AKV8

[PSI4 @PSI_Code]

@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 (https://t.co/g2STq6Lh5v), so if your final build shows problems, please post, and I may be able to pinpoint.

[MolSSI @MolSSI_NSF]

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."
https://t.co/i9rmIz1OF9

[Cole Group @ColeGroupNCL]

...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!

[Alex MacKerell @alex_mackerell]

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.

[PSI4 @PSI_Code]

Had a great first day of PsiCon21 at UGA!

[Desmond Toa @desmond_toa]

@ACSCOMP Love at first screen calculating non-covalent interactions in algal phycobiliproteins using SAPT in @PSI_Code. 🤣

[Jakob Kottmann @JakobKottmann]

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 . https://t.co/spyTs1gXwq. With @A_Aspuru_Guzik

[PSI4 @PSI_Code]

A hybrid PsiCon'21 will be hosted by UGA on Fri, Dec 3 and Sat, Dec 4. Register now at https://t.co/xPY1t9XWR8

[Prof. Ashley Ringer McDonald @ARingerMcDonald]

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!

[PSI4 @PSI_Code]

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

[Geoff Hutchison (@[email protected]) @ghutchis]

@cortogantese @DerkKooi @ChemistryUNB Also @PSI_Code has some great notebooks already too (https://t.co/YEEq1V182a). 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

[PSI4 @PSI_Code]

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!

[PSI4 @PSI_Code]

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

[PSI4 @PSI_Code]

Check out the 1.4 release of Psi4!

Release notes: https://t.co/qZvDF4vdjr

Downloads:
https://t.co/qZVaNxVisF

[Kenneth Atz @atzkenneth]

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)