Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various things
☆19May 17, 2021Updated 4 years ago
Alternatives and similar repositories for Quantum-Chemistry
Users that are interested in Quantum-Chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14Updated this week
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆21Mar 12, 2026Updated 2 weeks ago
- ☆56Dec 17, 2025Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A poor man's density functional theory program☆14Feb 1, 2026Updated last month
- QuAcK: a software for emerging quantum electronic structure methods☆32Mar 22, 2026Updated last week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 2 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 6 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- TREX I/O library☆66Feb 10, 2026Updated last month
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- Codes for learning how to numerically simulate quantum and classical mechanics☆17Apr 2, 2025Updated 11 months ago
- Quantum Package : a programming environment for wave function methods☆79Mar 11, 2026Updated 2 weeks ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Coupled-cluster package written in Python.☆48Nov 17, 2025Updated 4 months ago
- Calculation framework☆13Jan 20, 2026Updated 2 months ago
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 4 months ago
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Dec 29, 2025Updated 3 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 10 months ago
- ☆60Mar 2, 2026Updated 3 weeks ago
- ☆13Feb 14, 2025Updated last year
- Simple, parallel, object-oriented Fortran neural network☆20Nov 11, 2018Updated 7 years ago
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago