susilehtola / OpenOrbitalOptimizerView external linksLinks
Open Orbital Optimizer
☆33Jan 25, 2026Updated 3 weeks ago
Alternatives and similar repositories for OpenOrbitalOptimizer
Users that are interested in OpenOrbitalOptimizer are comparing it to the libraries listed below
Sorting:
- Dyson equation solvers for Green's function methods☆11Updated this week
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- ☆13Jan 21, 2026Updated 3 weeks ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated 11 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- gammcor code☆11Sep 25, 2025Updated 4 months ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated last week
- Coupled-cluster package written in Python.☆47Nov 17, 2025Updated 2 months ago
- Donostia Natural Orbital Functional Software☆22Jan 22, 2026Updated 3 weeks ago
- QMC=Chem version 2☆20Dec 30, 2025Updated last month
- Ab Initio Energies☆10Nov 22, 2025Updated 2 months ago
- Multi-collinear functional☆10Mar 2, 2025Updated 11 months ago
- C++ and Python library for Polarizable Embedding☆23Dec 15, 2025Updated 2 months ago
- Set of tools for trexio files☆19Oct 27, 2025Updated 3 months ago
- ☆12Feb 20, 2025Updated 11 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆20Jan 26, 2026Updated 2 weeks ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- adcc: Seamlessly connect your program to ADC☆38Feb 5, 2026Updated last week
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- ☆55Dec 17, 2025Updated last month
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆68Feb 6, 2026Updated last week
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆20Feb 5, 2026Updated last week
- Gold-Standard Chemical Database 138 (GSCDB138)☆32Dec 24, 2025Updated last month
- GPU-accelerated coupled cluster with density fitting☆17Jun 26, 2018Updated 7 years ago
- A Wick theorem kernel written in C++ and interfaced with Python☆49Feb 1, 2025Updated last year
- Library for local orbital scaling correction (LOSC).☆17Jul 4, 2024Updated last year
- ☆19Jul 25, 2022Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Modular computation tool chain library☆21Feb 5, 2026Updated last week
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- A Python package for wave function-based quantum embedding☆39Jan 20, 2026Updated 3 weeks ago
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- Pythonic electronic structure theory.☆23Updated this week