Resources for teaching quantum chemistry courses in Bonn
☆41Jul 23, 2025Updated 8 months ago
Alternatives and similar repositories for qc2-teaching
Users that are interested in qc2-teaching are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- Modular computation tool chain library☆21Mar 4, 2026Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆104Nov 4, 2025Updated 4 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆24Updated this week
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 7 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.
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Course material for an undergraduate quantum chemistry lab class☆53Aug 28, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated last month
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 3 years ago
- Light-weight tight-binding framework☆192Dec 17, 2025Updated 3 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆34Mar 16, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- ☆36Mar 18, 2026Updated last week
- C++ Programming Tutorial in Chemistry☆561Dec 30, 2022Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Main repository for the CP-PAW code☆12Mar 19, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Mar 11, 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.
- Modern Fortran Linear Algebra library☆40Aug 9, 2025Updated 7 months ago
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆27Aug 18, 2020Updated 5 years ago
- ☆46Oct 5, 2024Updated last year
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 9 months ago
- Short instructional Fortran codes associated with Twitter @FortranTip☆80May 11, 2025Updated 10 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.
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Feb 14, 2026Updated last month
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆34Updated this week
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 3 years ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- This is a sparse iterative parallel linear solver I developed during my PhD. The solver works by splitting the matrix into blocks which a…☆15May 20, 2022Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago