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PSI4 @PSI_Code

Psi4: An Open-Source Ab Initio Quantum Chemistry Program Joined May 2012
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MolSSI @MolSSI_NSF

a year ago

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!

PSI4 retweeted
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MolSSI @MolSSI_NSF

3 years ago

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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MolSSI @MolSSI_NSF

4 years ago

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…

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Cole Group @ColeGroupNCL

4 years ago

...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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Alex MacKerell @alex_mackerell

4 years ago

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.

abhi1thakur Profile Picture

abhishek @abhi1thakur

4 years ago

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.

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PSI4 @PSI_Code

4 years ago

Had a great first day of PsiCon21 at UGA!

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Desmond Toa @desmond_toa

4 years ago

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

PSI4 retweeted
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Jakob Kottmann @JakobKottmann

4 years ago

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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PSI4 @PSI_Code

4 years ago

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

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Prof. Ashley Ringer McDonald @ARingerMcDonald

4 years ago

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_NSF Profile Picture

MolSSI @MolSSI_NSF

4 years ago

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!

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Geoff Hutchison (@[email protected]) @ghutchis

4 years ago

@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

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PSI4 @PSI_Code

4 years ago

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!

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PSI4 @PSI_Code

4 years ago

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

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Kenneth Atz @atzkenneth

4 years ago

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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Simon Duerr @simonduerr

4 years ago

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

PSI4 retweeted
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Jed Burns @burns_jed

4 years ago

@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

PSI4 retweeted
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Simon Duerr @simonduerr

4 years ago

@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/…

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