Combining Psi4 and Numpy for education and development.
☆388Jan 8, 2024Updated 2 years ago
Alternatives and similar repositories for psi4numpy
Users that are interested in psi4numpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,159Apr 2, 2026Updated last week
- general GTO integrals for quantum chemistry☆245Nov 16, 2025Updated 4 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆56Feb 24, 2022Updated 4 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203Apr 2, 2026Updated last week
- C++ Programming Tutorial in Chemistry☆564Dec 30, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Parsers and algorithms for computational chemistry logfiles☆398Apr 3, 2026Updated last week
- Python module for quantum chemistry☆1,555Updated this week
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 3 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆188Mar 29, 2026Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆87Jun 8, 2024Updated last year
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- Repository for all summer program related programs☆47Aug 11, 2025Updated 7 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆161Feb 7, 2026Updated 2 months ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- ☆60Mar 2, 2026Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 6 months ago
- Geometry optimization code that includes the TRIC coordinate system☆206Mar 27, 2026Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆147Apr 3, 2026Updated last week
- NWChem: Open Source High-Performance Computational Chemistry☆594Mar 26, 2026Updated 2 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆453Dec 15, 2025Updated 3 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆101Feb 11, 2025Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆60Updated this week
- Many-body dispersion library☆60Oct 31, 2025Updated 5 months ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆259Apr 1, 2026Updated last week
- Semiempirical Extended Tight-Binding Program Package☆774Jan 30, 2026Updated 2 months ago
- A repository for quantum chemistry basis sets☆192Feb 20, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Library first implementation of the D3 dispersion correction☆80Apr 2, 2026Updated last week
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 8 months ago
- ☆17Mar 16, 2026Updated 3 weeks ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Feb 16, 2025Updated last year
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆160Mar 27, 2026Updated last week