A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
☆25Jun 25, 2026Updated 2 months ago
Alternatives and similar repositories for AtomicOrbitals
Users that are interested in AtomicOrbitals are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Basic programs for generating Slater-Koster files for the DFTB-method☆31Feb 6, 2025Updated last year
- ☆10Mar 29, 2023Updated 3 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 2 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Updated this week
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated 10 months ago
- Finite-size corrections of defect energy levels involving ionic polarization☆11Oct 20, 2022Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 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
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- AI Agents on 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.
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 3 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 3 months ago
- Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian☆18Jan 16, 2021Updated 5 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 9 months ago
- A library of density matrix embedding theory (DMET).☆43Jan 26, 2025Updated last year
- gammcor code☆11Mar 10, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆20May 15, 2026Updated 3 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Multi-collinear functional☆11Feb 12, 2026Updated 6 months ago
- Hartree Fock solver☆26Apr 1, 2018Updated 8 years ago
- Tight-binding calculations in Mathematica☆16Dec 18, 2025Updated 8 months ago
- This is a small python library to generate the basis and many-body Hamiltonian for the Fermi-Hubbard model.☆27Nov 9, 2015Updated 10 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- MPI parallelization for PySCF☆37Nov 1, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Technical software application for creating tight-binding Hamiltonian from DFT results☆22Aug 5, 2023Updated 3 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated last month
- Finite element methods for electronic structure calculations on small systems☆43Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- Computational Chemistry☆20Dec 9, 2019Updated 6 years ago
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 4 months ago