Quantum Chemistry course resources available on github and other platforms
☆54Jan 31, 2024Updated 2 years ago
Alternatives and similar repositories for awesome-qc-courses
Users that are interested in awesome-qc-courses are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆22Dec 16, 2022Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Feb 16, 2025Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 8 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- 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
- Quantum Chemistry Course @ BNU2021☆23Sep 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
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 5 years ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Coupled-cluster package written in Python.☆48Nov 17, 2025Updated 4 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.
- A demonstration of Hartree Fock program☆14Jan 20, 2023Updated 3 years ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆104Updated this week
- Quantum Package : a programming environment for wave function methods☆79Mar 11, 2026Updated 2 weeks ago
- C++ Programming Tutorial in Chemistry☆561Dec 30, 2022Updated 3 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Course material for an undergraduate quantum chemistry lab class☆53Aug 28, 2024Updated last year
- 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
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆10Sep 27, 2024Updated last year
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 6 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- A TUI Pager for Markdown, a tool similar to man(1) or most(1), but renders Markdown in-terminal☆17Apr 19, 2024Updated last year
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 9 months ago
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆64Mar 7, 2026Updated 3 weeks ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆40Feb 4, 2026Updated last month
- MOPAC wrapper providing the PM6-ML correction☆22Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- ☆26Nov 26, 2021Updated 4 years ago
- Repository for all summer program related programs☆47Aug 11, 2025Updated 7 months ago