XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
☆61Nov 30, 2022Updated 3 years ago
Alternatives and similar repositories for xcfun
Users that are interested in xcfun are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated last month
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- 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.
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 2 months ago
- MultiResolution Chemistry☆41Mar 18, 2026Updated 3 weeks ago
- Spin-projected Unrestricted Hartree-Fock program☆10Updated this week
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 10 months ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 5 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Mar 23, 2026Updated 2 weeks ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆23Aug 12, 2025Updated 7 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
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- 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.
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Many-body dispersion library☆60Oct 31, 2025Updated 5 months ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 3 months ago
- A Python package for wave function-based quantum embedding☆40Mar 31, 2026Updated last week
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- ☆19Jul 25, 2022Updated 3 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years 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.
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 6 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆259Apr 1, 2026Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year