A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
☆23Sep 7, 2025Updated 6 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☆28Feb 6, 2025Updated last year
- ☆10Mar 29, 2023Updated 2 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years 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
- 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.
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆32Updated this week
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 9 months ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated 4 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian☆17Jan 16, 2021Updated 5 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 10 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆81Mar 16, 2026Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 6 months ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 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
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- gammcor code☆11Mar 10, 2026Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 3 months ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆19Oct 5, 2019Updated 6 years ago
- A library of density matrix embedding theory (DMET).☆38Jan 26, 2025Updated last year
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Hartree Fock solver☆26Apr 1, 2018Updated 7 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- ☆16Feb 21, 2026Updated last month
- 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.
- ☆15Mar 3, 2026Updated 3 weeks ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- Finite element methods for electronic structure calculations on small systems☆42Oct 26, 2025Updated 5 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated last month
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago