Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
☆55Feb 24, 2022Updated 4 years ago
Alternatives and similar repositories for psi4education
Users that are interested in psi4education are comparing it to the libraries listed below
Sorting:
- Combining Psi4 and Numpy for education and development.☆387Jan 8, 2024Updated 2 years ago
- ☆11Aug 27, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Feb 15, 2026Updated 3 weeks ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 2 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆159Feb 7, 2026Updated last month
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,146Updated this week
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 5 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- ☆88Oct 9, 2025Updated 5 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆13Feb 25, 2026Updated last week
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆46Sep 11, 2025Updated 5 months ago
- ☆39Jul 20, 2019Updated 6 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- ☆36Sep 26, 2025Updated 5 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated 7 months ago