Table of Contents
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.
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.
- Setting up AaronTools
- Creating a New Ligand Type
- Creating a New Substituent Type
- Introduction to AaronTools: Command Line Scripts
- Combining AaronTools Command Line Scripts
AaronTools contains libraries of ligands, organocatalysts, and substituents. Information on the structures in these libraries can be found below.