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
  • Python Module Index

Python Module Index

q
 
q
- qcelemental
    qcelemental.models.v2
    qcelemental.molparse
    qcelemental.molutil
    qcelemental.testing

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