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
- Linear Scaling Electronic Structure☆13Jan 3, 2017Updated 9 years ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆268Updated this week
- 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
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆25Sep 14, 2026Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Quantum Package : a programming environment for wave function methods☆80Oct 22, 2026Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆27Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- A versatile and easy to use Quantum Chemistry Computational Software☆11Apr 28, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ERKALE -- HF/DFT from Hel☆56Oct 18, 2026Updated last week
- MPI parallelization for PySCF☆38Nov 1, 2024Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆31Sep 11, 2026Updated last month
- 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
- Massively parallel software for quantum chemistry calculations☆18Sep 12, 2026Updated last month
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆59May 18, 2026Updated 5 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- Monte Carlo Configuration Interaction program☆12Mar 22, 2014Updated 12 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.
- Multi-collinear functional☆12Feb 12, 2026Updated 8 months ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 10 months ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,234Updated this week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- Fermi quantum chemistry program☆166Jul 31, 2026Updated 2 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆48Oct 16, 2026Updated 2 weeks ago
- NWChem: Open Source High-Performance Computational Chemistry☆627Updated this week
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Oct 15, 2026Updated 2 weeks ago
- 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.
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆103Jul 24, 2021Updated 5 years ago
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆37Apr 15, 2026Updated 6 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- A massively-parallel, block-sparse tensor framework written in C++☆328Oct 21, 2026Updated last week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 3 years ago