PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
☆72Oct 5, 2026Updated this week
Alternatives and similar repositories for pycc
Users that are interested in pycc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Learning Machine Learning☆14Aug 24, 2023Updated 3 years ago
- **ARCHIVED — development moved to github.com/fevangelista/wickd**☆55Aug 28, 2026Updated last month
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- ☆19Aug 9, 2026Updated 2 months ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 5 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.
- Mathematica modules for electronic structure calculations☆36Aug 30, 2023Updated 3 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 3 months ago
- ☆12Jun 11, 2026Updated 3 months ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆14Updated this week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆72Aug 21, 2024Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 3 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.
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆72Sep 30, 2026Updated last week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- Fermi quantum chemistry program☆166Jul 31, 2026Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 6 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆34Jul 10, 2022Updated 4 years ago
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated last month
- I can't believe it's NonAbelian!☆33Sep 10, 2026Updated last month
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 4 months ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆63Mar 2, 2026Updated 7 months ago
- Open Orbital Optimizer☆38Aug 26, 2026Updated last month
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 5 months ago
- C++ Programming Tutorial in Chemistry☆586Dec 30, 2022Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆26Updated this week
- ☆65Updated this week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆30Sep 11, 2026Updated 3 weeks ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 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.
- ☆15Feb 20, 2025Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- MRH's research code☆34Updated this week
- Molecular frequency-dependent response properties for arbitrary operators☆11Oct 1, 2026Updated last week
- ERKALE -- HF/DFT from Hel☆56Updated this week
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 3 months ago
- A repository for quantum chemistry basis sets☆202Aug 25, 2026Updated last month