Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
☆160May 5, 2026Updated 5 months ago
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
- Fast, hackable molecular integrals☆14Jan 20, 2026Updated 9 months ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 5 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Pythonic electronic structure theory.☆23Aug 25, 2026Updated 2 months 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.
- 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
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- Monte Carlo Configuration Interaction program☆12Mar 22, 2014Updated 12 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆103Jul 24, 2021Updated 5 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,234Updated this week
- Combining Psi4 and Numpy for education and development.☆405Jan 8, 2024Updated 2 years ago
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python module for quantum chemistry☆1,711Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 7 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 11 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- This is obsolete. Use this:☆21Aug 6, 2016Updated 10 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A Schema for Quantum Chemistry☆106Sep 16, 2026Updated last month
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 9 years ago
- C++ based DFT program for educational purposes☆62Dec 14, 2024Updated last year
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- A poor man's density functional theory program☆14May 18, 2026Updated 5 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- DFTB+ general package for performing fast atomistic simulations☆440Oct 22, 2026Updated last week
- NWChem: Open Source High-Performance Computational Chemistry☆627Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Parsers and algorithms for computational chemistry logfiles☆431Updated this week
- Fermi quantum chemistry program☆166Jul 31, 2026Updated 2 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 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…☆79May 23, 2025Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago