Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

14 May 2024, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

A wide range of density functional methods and basis sets are available to derive the electronic structure and properties of molecules. Quantum mechanical calculations are too computationally intensive for routine simulation of molecules in the condensed phase, prompting the development of computationally efficient force fields based on quantum mechanical data. Parametrizing general force fields, which cover a vast chemical space, necessitates generating sizable quantum mechanical datasets with optimized geometries and torsion scans. To achieve this efficiently, it is crucial to choose a quantum mechanical method that balances computational cost and accuracy. In this study we seek to assess the accuracy of quantum mechanical theory for specific properties such as conformer energies, and torsion energetics. To comprehensively evaluate various methods, we focus on a representative set of 59 diverse small molecules, comparing approximately 25 combinations of functional and basis sets against the reference level coupled cluster calculations at complete basis set limit.

Keywords

Force field parametrization
QM benchmark
Openforcefield
Torsion energetics
Drug-like molecules

Supplementary weblinks

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.