liu-chunzhang / an_introductory_tutorial_of_quantum_chemistryView external linksLinks
☆11Jun 26, 2022Updated 3 years ago
Alternatives and similar repositories for an_introductory_tutorial_of_quantum_chemistry
Users that are interested in an_introductory_tutorial_of_quantum_chemistry are comparing it to the libraries listed below
Sorting:
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- ☆19Jul 25, 2022Updated 3 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 10 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 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
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Oct 27, 2025Updated 3 months ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Feb 6, 2025Updated last year
- 📝 Easily convert Digital Object Identifier (DOI) and Uniform Resource Locator (URL) to BibTeX and DOI to plain text.☆38Apr 28, 2023Updated 2 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 7 months ago
- The repository contains Jupyter notebooks for hands-on tutorials organized within the Summer School: Machine Learning for Quantum Physics…☆43Jun 11, 2025Updated 8 months ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- python wrapper to submit jobs to bsub (and later qsub)☆44Nov 12, 2021Updated 4 years ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- gammcor code☆11Sep 25, 2025Updated 4 months ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- A collection of python and bash scripts for various bioinformatics-related tasks☆12Sep 19, 2024Updated last year
- 服务群众:给群众搭建一个南大开源镜像站的帮助文档网站。☆20Dec 29, 2021Updated 4 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- ☆10Oct 30, 2023Updated 2 years ago
- Composable numerical solvers for unconstrained and simple-bounds constrained convex optimization problems in Rust. WASM compatible☆13Jul 10, 2025Updated 7 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Jul 23, 2025Updated 6 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆99Feb 16, 2025Updated last year
- ☆15Dec 4, 2025Updated 2 months ago
- ☆16Jul 20, 2025Updated 6 months ago
- ☆12Jul 22, 2025Updated 6 months ago
- ☆12Jan 16, 2024Updated 2 years ago
- ☆11Updated this week