Autobench Version 1.0

Please fill out the following form to download the software and the users manual:

Autobench Registration Form

Please cite as: R. A. Cormanich, G. D. da Silva “Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations” Journal of Chemical Information and Modeling 2024, 64, 3322–3331. https://doi.org/10.1021/acs.jcim.4c00250

Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations

AUTOBENCH V1.0

Brief explanation of Autobench:

The software is designed to facilitate the automatic benchmarking of conformer energies in flexible molecules, a task of significant importance in computational chemistry. The software introduces a comprehensive and user-friendly workflow that integrates conformational search, preoptimization, optimization, frequency calculations, and single-point calculations at various theoretical levels. This software is compatible with Gaussian 16 and ORCA 5, enhancing its accessibility and utility for a diverse range of users, including those who may not specialize in computational chemistry. The uniqueness of our software lies in its ability to efficiently handle and analyze conformers, particularly in distinguishing those converging to the same minimum and those exhibiting imaginary frequencies. The software provides invaluable output, such as the mean absolute deviations and identification of the most accurate methods, DFT functionals, and basis sets relative to benchmark results. This feature is particularly beneficial for researchers aiming to identify the most effective computational strategies for their specific molecular systems.