Welcome to the documentation for the xTB SEAMM plug-in#

xTB is a family of fast, robust extended tight-binding methods from the Grimme group. This plug-in lets a SEAMM flowchart drive xTB calculations: single-point energies, geometry optimizations, and harmonic vibrational frequencies on molecular systems, with optional implicit solvation.

Getting Started

A simple introduction

To the Getting Started Guide

User Guide

A complete guide to using this step

To the User Guide

Developer Guide

Contributing to the code. Fixing bugs, adding functionality

To the Developer Guide

API Reference

The API for the xTB Step

To the API Reference.

More Information#