Simple Hartree-Fock codes in Python, C++, fortran
☆15Mar 3, 2018Updated 8 years ago
Alternatives and similar repositories for Hartree-Fock
Users that are interested in Hartree-Fock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 7 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- ☆13Sep 14, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆68Dec 29, 2025Updated 3 months ago
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 3 months ago
- Computational Chemistry☆19Dec 9, 2019Updated 6 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆12Oct 7, 2019Updated 6 years ago
- Hartree-Fock C++ code☆35Dec 27, 2025Updated 3 months ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Tutorials about computational chemistry☆13Sep 22, 2024Updated last year
- Calculating electron-phonon couplings with DFTB.☆10Apr 1, 2026Updated last week
- C++ based DFT program for educational purposes☆63Dec 14, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- from linearized augmented plane waves to maximally localized Wannier functions☆12Dec 23, 2016Updated 9 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- A code to simulate linearized phonon transport☆15May 7, 2017Updated 8 years ago
- This is a python module that solves one-dimensional potentials using a discrete variable representation method.☆12Jul 25, 2022Updated 3 years ago
- Quantum Computing Cheat Sheet☆26Nov 8, 2016Updated 9 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆36Nov 2, 2021Updated 4 years ago
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated 2 weeks ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 3 months ago
- Exchange parameters of Heisenberg model calculation via Green's function approach☆35Feb 27, 2024Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Automated tools for submitting molecules to QCFractal☆27Apr 6, 2026Updated last week
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- 🎉 Simple restricted Hartree-Fock code in Python☆37Dec 3, 2018Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆11Mar 28, 2026Updated 2 weeks ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated 2 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15Jul 30, 2025Updated 8 months ago
- A python package of utils for DFT, Tight binding, etc.☆16Nov 21, 2025Updated 4 months ago
- 李群与李代数课程讨论☆16May 25, 2020Updated 5 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Apr 7, 2026Updated last week
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 2 months ago