XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
☆62Nov 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 6 years ago
- Molecular structure optimizer☆133Jul 18, 2026Updated 2 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- Donostia Natural Orbital Functional Software☆30May 18, 2026Updated 4 months ago
- MPI parallelization for PySCF☆37Nov 1, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A tutorial for beginners to write quantum chemistry programs with cpp.☆10Jan 13, 2024Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- MultiResolution Chemistry☆44Updated this week
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated last month
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆28Sep 11, 2026Updated last week
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated last year
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 10 months 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.
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆46May 29, 2026Updated 3 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 7 months ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 2 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 6 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆102Jul 24, 2021Updated 5 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.
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 3 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Many-body dispersion library☆66Updated this week
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 9 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- A Python package for wave function-based quantum embedding☆50Updated this week
- Generate isosurface from density data☆15Sep 7, 2026Updated last week
- ☆19Jul 25, 2022Updated 4 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆25Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 3 months ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆23Updated this week
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆266Jun 9, 2026Updated 3 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago