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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

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Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations.

Rodrigo A Cormanich¹, Gabriel D da Silva¹

¹Instituto de Química, Departamento de Química Orgânica, Universidade Estadual de Campinas, PO Box 6154, Campinas 13083-970, São Paulo, Brazil.

Journal of Chemical Information and Modeling

|March 27, 2024

Summary

This new software automates conformer energy benchmarking for flexible molecules. It helps users find the most accurate computational chemistry methods for their specific molecular systems.

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Area of Science:

Computational Chemistry
Molecular Modeling
Quantum Chemistry

Background:

Accurate conformational energies are crucial for understanding molecular behavior.
Manual benchmarking of computational methods is time-consuming and prone to error.
Flexible molecules present challenges in conformational analysis.

Purpose of the Study:

To introduce user-friendly software for automated conformer energy benchmarking.
To enable nonexperts to perform rigorous computational chemistry analyses.
To facilitate the selection of optimal theoretical levels for molecular systems.

Main Methods:

A four-part workflow: conformational search, preoptimization, optimization, and frequency calculations.
Utilizes Gaussian 16 or ORCA 5 for calculations at various theoretical levels.
Automated handling of converging conformers and negative frequencies.

Main Results:

Provides mean absolute deviations for different computational methods.
Identifies the most accurate method, DFT functional, and basis set for a given system.
Demonstrates software utility through case examples.

Conclusions:

The software simplifies and standardizes conformer energy benchmarking.
Empowers researchers to select the best computational strategies for flexible molecules.
Enhances the reliability and efficiency of computational chemistry studies.