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Table of Contents Overview Minimal Requirements Limitations Tutorials Libraries

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 [email protected]

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

• Setting up AaronTools
• Creating a New Ligand Type
• Creating a New Substituent Type
• Introduction to AaronTools: Command Line Scripts
• Combining AaronTools Command Line Scripts

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.

• Chiral Ligands
• Achiral Ligands
• Organocatalysts
• Substituents