Quantum Package : a programming environment for wave function methods
☆78Updated this week
Alternatives and similar repositories for qp2
Users that are interested in qp2 are comparing it to the libraries listed below
Sorting:
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 5 months ago
- Set of tools for trexio files☆19Oct 27, 2025Updated 4 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 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 modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated 3 weeks ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Open Source Exascale Quantum Chemistry Software☆30Feb 3, 2026Updated 3 weeks ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- ☆60Jun 30, 2025Updated 8 months ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Quantum Monte Carlo Kernel Library☆39Feb 19, 2026Updated last week
- TREX I/O library☆64Feb 10, 2026Updated 2 weeks ago
- A Python package for wave function-based quantum embedding☆39Feb 17, 2026Updated last week
- QMC=Chem version 2☆20Dec 30, 2025Updated 2 months ago
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 2 weeks ago
- AiiDA plugin for Quantum Package 2.0☆13May 29, 2024Updated last year
- public version of our general contraction code project☆11Jan 26, 2026Updated last month
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆46Updated this week
- 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
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆80Aug 8, 2023Updated 2 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- PyMES is a package for developing new methods in quantum chemistry.☆13Jan 29, 2026Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆35Oct 27, 2025Updated 4 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆54Feb 4, 2026Updated 3 weeks ago
- A repository for quantum chemistry basis sets☆187Feb 20, 2026Updated last week
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago