Python module for quantum chemistry
☆79Sep 30, 2026Updated this week
Alternatives and similar repositories for pyscf
Users that are interested in pyscf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Multi-collinear functional☆11Feb 12, 2026Updated 7 months ago
- OpenFermion plugin to interface with the electronic structure package PySCF.☆119Oct 13, 2025Updated 11 months ago
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 8 months ago
- Python module for quantum chemistry☆1,688Sep 28, 2026Updated last week
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 5 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.
- An MPO-based DMRG code for Quantum Chemistry☆15Jul 11, 2018Updated 8 years ago
- TD-DMRG and VHCI package☆12Jul 24, 2025Updated last year
- general GTO integrals for quantum chemistry☆251Jun 21, 2026Updated 3 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,226Updated this week
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- HQS Quantum Simulations' port from ProjectQ to Cirq☆11Sep 4, 2019Updated 7 years ago
- NWChem: Open Source High-Performance Computational Chemistry☆625Updated this week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆103Feb 16, 2025Updated last year
- A demonstration of Hartree Fock program☆14Jan 20, 2023Updated 3 years ago
- A python interface to the QuEST quantum simulator (cffi based)☆20Feb 2, 2024Updated 2 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆62Nov 30, 2022Updated 3 years ago
- ☆36Jan 8, 2025Updated last year
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- The <G|oogl|e> challenge for Quantum Coalition Hackathon 2021☆24Apr 10, 2021Updated 5 years ago
- 浙江大学王林军课题组入门指南☆87Mar 2, 2020Updated 6 years ago
- PauliAlgebra package and supporting documents☆16Jun 7, 2014Updated 12 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆18Nov 7, 2024Updated last year
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 7 years ago
- A Sphinx theme and documentation guidelines for Qiskit and Qiskit Ecosystem projects☆24May 19, 2026Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- fermionic Projected Entangled Pairs States (fPEPS)☆16Oct 25, 2018Updated 7 years ago
- ☆20Sep 5, 2026Updated last month
- OpenFermion plugin to interface with the electronic structure package Psi4.☆92Oct 13, 2025Updated 11 months ago
- Python package for compiling and analyzing quantum algorithms to simulate electronic structures.☆1,741Updated this week
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Implementations of algorithms from http://quantumalgorithmzoo.org/☆20Aug 26, 2021Updated 5 years ago