Aaron

AARON 1.0, An Automated Reaction Optimizer for New catalysts

We are currently merging several development branches of AARON and AaronTools, to be released soon as along with accompanying documentation.

Installation instructions and basic tutorials are available <a href="http://github.com/QChASM/Aaron/wiki">here</a>.

AARON is a computational toolkit to automate the QM-based geometry optimization of transition state and intermediate structures for homogeneous catalytic reactions. It is built using <a href="https://github.com/QChASM/AaronTools/wiki">AaronTools</a>.

AARON does not implement new electronic structure methods or geometry optimization algorithms. Instead, it is essentially an interface to Gaussian (G09 or G16) that automates computations. Briefly, given a set of TS and intermediate geometries for a given catalytic reaction, AARON can automatically compute analogous structures for similar catalysts/ligands and substrates. In this way, users can screen potential catalysts and substrates for a given reaction by predicting the activity and selectivity of a given catalyst/substrate combination.

TS Library

Information about the TS library packaged with AARON is available <a href="http://qchasm.wheelergroupresearch.com/Aaron/ts_library.php">here</a>.

Citation

If you use AARON, please cite the following papers:

1. "AARON: An Automated Reaction Optimizer for New Catalysts", <a href="http://dx.doi.org/10.1021/acs.jctc.8b00578" target="_blank">J. Chem. Theory Comput. <b>14</b>, 5249 (2018)</a>

2. "QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> (in press, 2021)</a>

Contact

If you have any questions, feel free to contact us at qchasm@uga.edu