Resources for teaching quantum chemistry courses in Bonn
☆41Jul 23, 2025Updated 7 months ago
Alternatives and similar repositories for qc2-teaching
Users that are interested in qc2-teaching are comparing it to the libraries listed below
Sorting:
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆103Nov 4, 2025Updated 4 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Modular computation tool chain library☆21Feb 5, 2026Updated last month
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆24Feb 23, 2026Updated last week
- Course material for an undergraduate quantum chemistry lab class☆53Aug 28, 2024Updated last year
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 7 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 8 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated last month
- Quantum Chemistry course resources available on github and other platforms☆53Jan 31, 2024Updated 2 years ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆26Jun 4, 2018Updated 7 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated 3 weeks ago
- Light-weight tight-binding framework☆189Dec 17, 2025Updated 2 months ago
- C++ Programming Tutorial in Chemistry☆554Dec 30, 2022Updated 3 years ago
- ☆36Updated this week
- A wrapper to run xtb inside Gaussian.☆26Aug 18, 2020Updated 5 years ago
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jan 21, 2026Updated last month
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Repository for all summer program related programs☆47Aug 11, 2025Updated 6 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆34Feb 20, 2026Updated 2 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 3 weeks ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated this week