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
  • Overview: module code

All modules for which code is available

  • qcelemental.covalent_radii
  • qcelemental.datum
  • qcelemental.exceptions
  • qcelemental.models.v2.align
  • qcelemental.models.v2.atomic
  • qcelemental.models.v2.basemodels
  • qcelemental.models.v2.basis_set
  • qcelemental.models.v2.common_models
  • qcelemental.models.v2.failed_operation
  • qcelemental.models.v2.molecule
  • qcelemental.models.v2.optimization
  • qcelemental.models.v2.torsion_drive
  • qcelemental.molparse.chgmult
  • qcelemental.molparse.from_arrays
  • qcelemental.molparse.from_schema
  • qcelemental.molparse.from_string
  • qcelemental.molparse.nucleus
  • qcelemental.molparse.to_schema
  • qcelemental.molparse.to_string
  • qcelemental.molutil.align
  • qcelemental.molutil.connectivity
  • qcelemental.molutil.molecular_formula
  • qcelemental.physical_constants.context
  • qcelemental.testing
  • qcelemental.vanderwaals_radii

© Copyright 2018-2026, The Molecular Sciences Software Institute.

Built with Sphinx using a theme provided by Read the Docs.