QCElemental

Getting Started

  • Install QCElemental

QCSchema Models

  • Overview
  • Molecule
  • Atomic (Single-Point)
  • Optimization (Geometry Opt)
  • Torsion Drive
  • Common

Quantities

  • Physical Constants
  • Periodic Table
  • Covalent Radii
  • van der Waals Radii

Developer Documentation

  • QCElemental API
  • Changelog
QCElemental
  • Search

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