An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
☆58Feb 6, 2026Updated 3 weeks ago
Alternatives and similar repositories for pyqint
Users that are interested in pyqint are comparing it to the libraries listed below
Sorting:
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆19Dec 30, 2025Updated 2 months ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- ☆12Feb 20, 2025Updated last year
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 2 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆37Feb 10, 2026Updated 2 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆54Feb 4, 2026Updated 3 weeks ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Pythonic electronic structure theory.☆23Updated this week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Repository for all summer program related programs☆47Aug 11, 2025Updated 6 months ago
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated 2 months ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- ☆15Feb 16, 2026Updated last week
- Draft for my book about implementing density functional theory☆20Apr 2, 2025Updated 10 months ago
- An open source program for the description of metastable electronic states in molecules.☆24Apr 26, 2025Updated 10 months ago
- Tutorial material for hands-on sessions (work in progress)☆28Jun 12, 2021Updated 4 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- Electron Density Plotter☆39Feb 6, 2025Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆81Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years ago
- ☆11Aug 27, 2024Updated last year