Set of quantum chemistry programs and libraries
☆44Dec 19, 2020Updated 5 years ago
Alternatives and similar repositories for quantum_package
Users that are interested in quantum_package are comparing it to the libraries listed below
Sorting:
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Jan 29, 2026Updated last month
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last week
- Quantum Package : a programming environment for wave function methods☆78Updated this week
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 2 weeks ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated last year
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆22Aug 12, 2025Updated 6 months 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
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 8 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- ☆13Updated this week
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆37Feb 10, 2026Updated 2 weeks ago
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Feb 3, 2026Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 3 weeks ago