☆16Jul 20, 2025Updated 8 months ago
Alternatives and similar repositories for GTH
Users that are interested in GTH are comparing it to the libraries listed below
Sorting:
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Ab Initio Energies☆10Nov 22, 2025Updated 3 months ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 3 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆19Mar 8, 2026Updated last week
- This is a mirror repository of gpu4pyscf. Please refer to https://github.com/pyscf/gpu4pyscf for the latest development.☆16Mar 12, 2026Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆47Mar 2, 2026Updated 2 weeks ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- XMU Chenglab Wiki☆100Jul 7, 2025Updated 8 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Mar 17, 2025Updated last year
- Exchange correlation functionals translated from libxc to jax☆52Mar 24, 2025Updated 11 months ago
- Finite element methods for electronic structure calculations on small systems☆42Oct 26, 2025Updated 4 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Feb 14, 2026Updated last month
- libDMET with quantum computing chemistry solvers of UCCSD☆16Apr 19, 2023Updated 2 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- Pythonic electronic structure theory.☆23Feb 28, 2026Updated 2 weeks ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆48Oct 2, 2020Updated 5 years ago
- ☆30Aug 30, 2023Updated 2 years ago
- ☆25Nov 5, 2025Updated 4 months ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 2 weeks ago
- MultiResolution Chemistry☆40Updated this week
- Create macromolecular images☆33Apr 7, 2025Updated 11 months ago
- C++ and Python library for Polarizable Embedding☆23Updated this week
- Library first implementation of the D3 dispersion correction☆78Mar 12, 2026Updated last week
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 6 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆138Jan 19, 2026Updated 2 months ago
- Quantum chemistry and solid state physics software package☆1,079Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆30Mar 13, 2026Updated last week
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated 10 months ago
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month