The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
☆80Aug 8, 2023Updated 2 years ago
Alternatives and similar repositories for mpqc
Users that are interested in mpqc are comparing it to the libraries listed below
Sorting:
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Dec 11, 2025Updated 2 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆261Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 2 weeks ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- ERKALE -- HF/DFT from Hel☆52Jan 25, 2026Updated last month
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated 7 months ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56Jun 20, 2023Updated 2 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Dyson equation solvers for Green's function methods☆12Feb 10, 2026Updated 2 weeks ago
- ☆15Feb 16, 2026Updated last week
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Quantum Package : a programming environment for wave function methods☆78Updated this week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆35Oct 27, 2025Updated 4 months ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 3 weeks ago
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Set of tools for trexio files☆19Oct 27, 2025Updated 4 months ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- ☆11Aug 27, 2024Updated last year
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago