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 3 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
- 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
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- 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☆1,659Updated this week
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆101Jul 24, 2021Updated 5 years ago
- DFTB+ general package for performing fast atomistic simulations☆434Aug 21, 2026Updated last week
- C++ based DFT program for educational purposes☆62Dec 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 9 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,215Updated this week
- Combining Psi4 and Numpy for education and development.☆399Jan 8, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- Molecular structure optimizer☆132Jul 18, 2026Updated last month
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- Fermi quantum chemistry program☆166Jul 31, 2026Updated 3 weeks ago
- A Schema for Quantum Chemistry☆106Jul 30, 2026Updated last month
- Implementation of a machine learned density functional☆38Jun 17, 2024Updated 2 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Molecular (Van der Waals) surface.☆20Oct 22, 2014Updated 11 years ago
- 🎉 Simple restricted Hartree-Fock code in Python☆37Dec 3, 2018Updated 7 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☆265Jun 9, 2026Updated 2 months ago
- NWChem: Open Source High-Performance Computational Chemistry☆621Updated this week
- MPI parallelization for PySCF☆37Nov 1, 2024Updated last year
- ☆11Jun 11, 2026Updated 2 months ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- 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
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- Parsers and algorithms for computational chemistry logfiles☆423Updated this week
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- general GTO integrals for quantum chemistry☆250Jun 21, 2026Updated 2 months ago