@PSI_Code

Psi4: An Open-Source Ab Initio Quantum Chemistry Program

Joined May 2012
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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!
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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/
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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_8Sy…
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...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!
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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.
abhishek
@abhi1thakur17 Dec 2021
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? :)
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Replying to @ACSCOMP
Love at first screen calculating non-covalent interactions in algal phycobiliproteins using SAPT in @PSI_Code. 🤣
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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
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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!
MolSSI@MolSSI_NSF8 Oct 2021
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.
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Replying to @DerkKooi
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

GitHub - psi4/psi4numpy: Combining Psi4 and Numpy for education and development.

Combining Psi4 and Numpy for education and development. - psi4/psi4numpy

github.com
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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)
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Tiny script to visualize normal modes from molden files (e.g computed using @PSI_Code ) in jupyter notebooks. github.com/duerrsimon/normal…
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Replying to @simonduerr @KozuchSebastian @PSI_Code
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
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Replying to @KozuchSebastian
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/psi…

GitHub - Psi4Education/psi4education: Psi4Education Labs Public Repository. If you are submitting a...

Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo. - Psi4Education/psi4education

github.com
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The first post in the series is by the OpenFF lead software scientist, Jeff Wagner, who is sharing lessons learned in nearly three years of organizational practices on the OpenFF infrastructure team. Read more here: openforcefield.org/community…
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Replying to @PaulRobustelli
There are some great notebooks from @PSI_Code github.com/psi4/psi4numpy and @MolSSI_NSF escip.github.io/Notebooks/ compadre.org/PICUP/
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QCElemental and QCEngine v0.18 released! The latter includes new or improved harnesses for ADCC, DFTD3, gCP, MRChem, NWChem optimization, OptKing, and QCore. Thank you to Lori Burns, and to all the community contributors, for all their hard work!
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A new podcast by @cosamau. I got to brag about the amazing PhD graduates from the group and talk about chemistry, weak interactions, SAPT, @PSI_Code, and geckos. Most importantly geckos. youtube.com/watch?v=hI54zkUA…
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Replying to @Foley_lab @PSI_Code
whenever I present anything related to this project, I use your azobenzene photo isomerization figure. hey, everybody, in preparation for the #yearofthecavity, read this, too doi.org/10.1021/acs.jpclett.… #electronsandphotonsaremyjam
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Replying to @DePrinceFSU
Yessssss!!! Let 2021 be the year of the cavity @PSI_Code
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MolSSI SSAB Member, David Sherrill @cd_Sherrill, has announced that the annual PsiCon conference will be virtual this year, with an extra day focused on users! Dec 3-5, with free registration. Visit: vergil.chemistry.gatech.edu/…
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