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Steven E. Wheeler edited this page Aug 27, 2018 · 23 revisions

Table of Contents

Overview

AaronTools provides a collection of tools for automating routine tasks encountered when running quantum chemistry computations.

These tools can be used either directly within a Perl script using AaronTools objects, or via a series of command-line scripts.

The Tutorials below will walk you through setting up AaronTools as well as using the command-line scripts to automate routine tasks.

Future tutorials will focus on programming with AaronTools.

Minimal Requirements

  1. Perl
  2. Math::MatrixReal
  3. Math::Vector::Real
If you need help or have questions/comments about AaronTools, please contact us at catalysttrends@uga.edu

Limitations

AaronTools has a number of utilities for parsing Gaussian09 and Gaussian16 output files. However, it can currently only handle DFT calculations using Cartesian coordinate input. This will soon change.

Tutorials

Libraries

AaronTools contains libraries of ligands, organocatalysts, and substituents. Information on the structures in these libraries can be found below.

Additionally, custom ligands and substituents can be added to a personal library. See Creating a New Ligand Type and Creating a New Substituent Type.

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