xsligroup / chronusq_publicView external linksLinks
The public repository of the Chronus Quantum (ChronusQ) Software Package
☆22Aug 12, 2025Updated 6 months ago
Alternatives and similar repositories for chronusq_public
Users that are interested in chronusq_public are comparing it to the libraries listed below
Sorting:
- A modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated 2 weeks ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆46Apr 29, 2025Updated 9 months ago
- Donostia Natural Orbital Functional Software☆22Feb 9, 2026Updated last week
- MultiResolution Chemistry☆40Feb 10, 2026Updated last week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated 11 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Jan 29, 2026Updated 2 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Oct 27, 2025Updated 3 months ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 2 weeks ago
- QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experi…☆27Jul 24, 2024Updated last year
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- Learning Machine Learning☆14Aug 24, 2023Updated 2 years ago
- ☆16Dec 11, 2025Updated 2 months ago
- Automatic MR based on PySCF☆16Jan 25, 2026Updated 3 weeks ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- A Python package for wave function-based quantum embedding☆39Jan 20, 2026Updated 3 weeks ago
- Many-body dispersion library☆59Oct 31, 2025Updated 3 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆46Feb 6, 2026Updated last week
- Basic numerical tensor algebra library for distributed heterogeneous HPC platforms☆17Mar 13, 2023Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- GPU-accelerated coupled cluster with density fitting☆17Jun 26, 2018Updated 7 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆20Feb 5, 2026Updated last week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆13Jan 21, 2026Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆17Jul 4, 2024Updated last year