The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
☆81Aug 8, 2023Updated 3 years ago
Alternatives and similar repositories for mpqc
Users that are interested in mpqc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆265Jun 9, 2026Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 2 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆22Aug 7, 2026Updated 3 weeks ago
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 3 months ago
- 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.
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆46May 29, 2026Updated 3 months ago
- MPI parallelization for PySCF☆37Nov 1, 2024Updated last year
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated 2 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56May 18, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 9 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Quantum Package : a programming environment for wave function methods☆79Updated this week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- ERKALE -- HF/DFT from Hel☆54Aug 15, 2026Updated 2 weeks ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- ☆11Jun 11, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- general GTO integrals for quantum chemistry☆250Jun 21, 2026Updated 2 months ago
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 4 months ago
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated last month
- NWChem: Open Source High-Performance Computational Chemistry☆622Updated this week
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆51Mar 31, 2026Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Repository for PseudopotentialLibrary.org website and database☆17Jun 29, 2026Updated 2 months ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated last month
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆71Aug 21, 2024Updated 2 years ago
- ☆15Aug 3, 2026Updated 3 weeks ago
- Main repository for the CP-PAW code☆12Aug 16, 2026Updated 2 weeks ago
- Multi-collinear functional☆10Feb 12, 2026Updated 6 months ago
- Numerical integration grid for molecules.☆51Aug 17, 2026Updated last week