QUICK: A GPU-enabled ab intio quantum chemistry software package
☆196Feb 13, 2026Updated 3 weeks ago
Alternatives and similar repositories for QUICK
Users that are interested in QUICK are comparing it to the libraries listed below
Sorting:
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- A plugin to use Nvidia GPU in PySCF package☆277Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- general GTO integrals for quantum chemistry☆246Nov 16, 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 23, 2026Updated last week
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 3 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆32Dec 24, 2025Updated 2 months ago
- A Python package for wave function-based quantum embedding☆39Feb 25, 2026Updated last week
- PySCF with auto-differentiation☆93Feb 27, 2026Updated last week
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆295Dec 9, 2025Updated 2 months ago
- MultiResolution Chemistry☆40Updated this week
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆192Feb 5, 2026Updated last month
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Quantum Package : a programming environment for wave function methods☆78Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated 2 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆159Feb 7, 2026Updated 3 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆764Jan 30, 2026Updated last month
- Python module for quantum chemistry☆1,534Feb 24, 2026Updated last week
- Brilliantly Advanced General Electronic-structure Library☆120Mar 31, 2025Updated 11 months ago
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Aug 21, 2024Updated last year
- Library first implementation of the D3 dispersion correction☆78Feb 12, 2026Updated 3 weeks ago
- NWChem: Open Source High-Performance Computational Chemistry☆587Updated this week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated last month
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆181Feb 18, 2026Updated 2 weeks ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- ERKALE -- HF/DFT from Hel☆52Jan 25, 2026Updated last month
- Fermi quantum chemistry program☆164Jun 26, 2025Updated 8 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago