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

QCElemental API
MoleculeFormatError
View page source

MoleculeFormatError

exception qcelemental.MoleculeFormatError(msg)[source]: Error called when a molparse.from_string contains unparsable lines.

Previous Next

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

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