general GTO integrals for quantum chemistry
☆251Jun 21, 2026Updated 2 months ago
Alternatives and similar repositories for libcint
Users that are interested in libcint are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An optimized libcint branch for X86 architecture☆31Nov 17, 2025Updated 10 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆266Jun 9, 2026Updated 3 months ago
- Python module for quantum chemistry☆1,676Updated this week
- Combining Psi4 and Numpy for education and development.☆400Jan 8, 2024Updated 2 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,222Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- C++ Programming Tutorial in Chemistry☆582Dec 30, 2022Updated 3 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- PySCF website and documentation☆41Updated this week
- MPI parallelization for PySCF☆37Nov 1, 2024Updated last year
- Molecular structure optimizer☆133Jul 18, 2026Updated 2 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆124Mar 13, 2022Updated 4 years ago
- PySCF with auto-differentiation☆114Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- AI Agents on 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.
- A repository for quantum chemistry basis sets☆202Aug 25, 2026Updated 3 weeks ago
- Many-body dispersion library☆66Updated this week
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆62Nov 30, 2022Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆42Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆228Jul 19, 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, …☆54Aug 10, 2026Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 2 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆220Aug 31, 2026Updated 2 weeks ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated last month
- A plugin to use Nvidia GPU in PySCF package☆351Updated this week
- NWChem: Open Source High-Performance Computational Chemistry☆625Updated this week
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Open Orbital Optimizer☆38Aug 26, 2026Updated 3 weeks ago
- Quantum Package : a programming environment for wave function methods☆80Aug 27, 2026Updated 3 weeks ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- molecular point group symmetry lib☆91Aug 20, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆55Sep 7, 2026Updated last week
- Coupled-cluster package written in Python.☆53May 28, 2026Updated 3 months ago
- ☆63Updated this week
- TREX I/O library☆74Sep 8, 2026Updated last week
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆81Aug 24, 2026Updated 3 weeks ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- Parsers and algorithms for computational chemistry logfiles☆427Updated this week