FICHA · AUR

libcint

General GTO integrals for quantum chemistry

  • scientific-library
  • Dev
  • Dependency only
official+codex · reviewed · Jun 1, 2026 description in en

Description

Quantum chemistry software can compute Gaussian-type orbital integrals through libcint. This helps electronic-structure codes evaluate the mathematical building blocks needed for molecular simulations.

It is a scientific computation library, not a chemistry visualization app. Correct use requires domain knowledge and validation against the surrounding quantum-chemistry workflow.

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