A Python package for wave function-based quantum embedding
☆39Feb 17, 2026Updated 2 weeks ago
Alternatives and similar repositories for Vayesta
Users that are interested in Vayesta are comparing it to the libraries listed below
Sorting:
- Dyson equation solvers for Green's function methods☆12Updated this week
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Feb 24, 2026Updated last week
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Set of tools for trexio files☆19Oct 27, 2025Updated 4 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆35Oct 27, 2025Updated 4 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
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆13Updated this week
- GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.☆18Nov 24, 2025Updated 3 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- Coupled-cluster package written in Python.☆47Nov 17, 2025Updated 3 months ago
- A modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated last month
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- ☆19Jul 25, 2022Updated 3 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- ☆60Jun 30, 2025Updated 8 months ago
- Pythonic electronic structure theory.☆23Feb 24, 2026Updated last week
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- PyMES is a package for developing new methods in quantum chemistry.☆13Jan 29, 2026Updated last month
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- QuantNBody : a python package for quantum chemistry/physics to manipulate many-body operators and wave functions.☆15Dec 11, 2025Updated 2 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- ☆55Dec 17, 2025Updated 2 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- pyblock3: an efficient python block-sparse tensor library☆29Feb 18, 2026Updated last week
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 5 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆13Oct 29, 2025Updated 4 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- TREX I/O library☆64Feb 10, 2026Updated 3 weeks ago