# pyscf/pyscf

Python module for quantum chemistry

Repository: https://github.com/pyscf/pyscf
Canonical: https://ross.abutalabs.com/products/pyscf
Language: Python
License: Apache-2.0
License Family: permissive
Last push: 2026-08-25T23:21:55+00:00

## Health v2 (maintenance only)
Score: 93/100 (v2, computed 2026-09-03T02:20:16.233290+00:00)
- activity 99, release rhythm 81, longevity 100
- inputs: {"age_days": 4506, "days_push": 8, "days_rel": 46, "gap_med": 89, "n_releases_24m": 10}
- flags: none
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 1658, forks 733 (observed 2026-08-28T04:05:18.216557+00:00)

## What it is
PySCF is a Python-based framework for quantum chemistry simulations, providing electronic structure methods such as Hartree-Fock, density functional theory, and post-Hartree-Fock methods. It is designed to be easily extensible, allowing researchers to develop and customize quantum chemistry algorithms in Python.

## Use cases
- run density functional theory calculations on molecules
- compute molecular energies and gradients with Hartree-Fock
- perform post-Hartree-Fock methods like MP2, CCSD, and FCI
- simulate electronic structure of periodic systems
- prototype new quantum chemistry algorithms in Python
- calculate molecular properties for computational chemistry research

## When to choose
- you need a programmable quantum chemistry package in Python
- you want to develop or extend electronic structure methods
- you need DFT, coupled cluster, or FCI calculations with an open-source license
- you want to integrate quantum chemistry into Python scientific workflows

## When to avoid
- you need a turnkey GUI for molecular modeling
- you require commercial-support-level validated workflows for production chemistry
- you need semiempirical or force-field-only methods without extensions

## Facets
- artifact type: library
- maturity: stable
- function: simulation, math, sdk
- domain: chemistry, simulation, gpu-computing
- platform: python, cross-platform
- tags: quantum-chemistry, computational-chemistry, dft, hartree-fock, electronic-structure, scientific-computing, algorithms, linux, macos

## Member repositories
- pyscf/pyscf (main) score 93

## Provenance
- Observed fields: from GitHub, fetched 2026-08-28T04:05:18.216557+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-30T03:44:45.104141+00:00, confidence not recorded.
  - readme: https://github.com/pyscf/pyscf (fetched 2026-08-28T04:05:18.216557+00:00, sha 3569df578ebb)
  - registry_pypi: https://pypi.org/pypi/pyscf/json (fetched 2026-08-29T11:17:15.784451+00:00, sha c7bbeae9ee25)
- Data as of 2026-08-30T08:39:29.467469+00:00.