OptKing#

An Open-Source Geometry Optimizer For Molecules

_images/optking.jpeg

Documentation#

Getting Started

Installation instructions and examples.

Getting Started
Options

Full list of options. Validation provided by Pydantic.

Options
Convergence

Explanation of convergence criteria and presets.

Convergence
API

Internal class and function documentation for developers.

API
Molecules

Overview of the molecular system. See API for more details.

Molecules
Coordinates

Overview of the coordinate types and constraining coordinates.

Coordinates

Indices and tables#