Libint: high-performance library for computing Gaussian integrals in quantum mechanics
☆259Apr 1, 2026Updated last week
Alternatives and similar repositories for libint
Users that are interested in libint are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- general GTO integrals for quantum chemistry☆245Nov 16, 2025Updated 4 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 2 years ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 2 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆48Apr 2, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,159Apr 2, 2026Updated last week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆87Jun 8, 2024Updated last year
- ☆25Nov 5, 2025Updated 5 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 6 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Mar 23, 2026Updated 2 weeks ago
- A repository for quantum chemistry basis sets☆192Feb 20, 2026Updated last month
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated last month
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated 2 months ago
- C++ Programming Tutorial in Chemistry☆564Dec 30, 2022Updated 3 years ago
- Open Orbital Optimizer☆34Jan 25, 2026Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Python module for quantum chemistry☆1,555Updated this week
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Geometry optimization code that includes the TRIC coordinate system☆206Mar 27, 2026Updated 2 weeks ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated 2 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆60Mar 2, 2026Updated last month
- NWChem: Open Source High-Performance Computational Chemistry☆594Mar 26, 2026Updated 2 weeks ago
- Fermi quantum chemistry program☆165Jun 26, 2025Updated 9 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 5 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Aug 21, 2024Updated last year
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- ☆17Mar 16, 2026Updated 3 weeks ago
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆32Apr 3, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Library first implementation of the D3 dispersion correction☆80Apr 2, 2026Updated last week
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 3 months ago
- DFTB+ general package for performing fast atomistic simulations☆419Updated this week
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆70Mar 18, 2026Updated 3 weeks ago
- ☆14Feb 20, 2025Updated last year
- Domain specific library for electronic structure calculations☆163Apr 2, 2026Updated last week