Psi4 Step#

This step provides access to PSI4, which provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. Several parts of the code feature shared-memory parallelization to run efficiently on multi-core machines.

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 Geometry Analysis Step

To the API Reference.

More Information#