Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
☆159Apr 9, 2026Updated last week
Alternatives and similar repositories for pyquante2
Users that are interested in pyquante2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆101Feb 11, 2025Updated last year
- 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
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆74Jul 15, 2025Updated 9 months ago
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Python module for quantum chemistry☆1,558Updated this week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆100Jul 24, 2021Updated 4 years ago
- DFTB+ general package for performing fast atomistic simulations☆420Apr 10, 2026Updated last week
- C++ based DFT program for educational purposes☆63Dec 14, 2024Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,163Updated this week
- Python quantum chemistry (experimental and test routines)☆13May 21, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Combining Psi4 and Numpy for education and development.☆389Jan 8, 2024Updated 2 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- Fermi quantum chemistry program☆165Jun 26, 2025Updated 9 months ago
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 3 years ago
- Implementation of a machine learned density functional☆37Jun 17, 2024Updated last year
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- 🎉 Simple restricted Hartree-Fock code in Python☆37Dec 3, 2018Updated 7 years ago
- Molecular (Van der Waals) surface.☆19Oct 22, 2014Updated 11 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆259Apr 10, 2026Updated last week
- MPI parallelization for PySCF☆35Nov 1, 2024Updated last year
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- NWChem: Open Source High-Performance Computational Chemistry☆596Updated this week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 10 months ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- Parsers and algorithms for computational chemistry logfiles☆401Updated this week
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 2 months ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- general GTO integrals for quantum chemistry☆245Nov 16, 2025Updated 5 months ago