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r²SCAN-3c: A "Swiss army knife" composite electronic-structure method.

Stefan Grimme¹, Andreas Hansen¹, Sebastian Ehlert¹

¹Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.

The Journal of Chemical Physics

|February 16, 2021

Summary

This summary is machine-generated.

A new r²SCAN-3c electronic-structure method offers accurate chemical predictions. This efficient density-functional theory approach provides high performance at a low computational cost, making it ideal for various chemical applications.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Development of accurate and efficient electronic-structure methods is crucial for chemical research.
Existing semi-local density-functional theory (DFT) methods often struggle with accuracy or computational cost.
Meta-generalized-gradient approximations (mGGAs) offer improved performance but can suffer from self-interaction error.

Purpose of the Study:

To introduce a new composite electronic-structure method, r²SCAN-3c, based on the r²SCAN mGGA functional.
To evaluate the performance and robustness of r²SCAN-3c across a wide range of chemical applications.
To compare r²SCAN-3c with existing DFT methods in terms of accuracy and computational efficiency.

Main Methods:

Construction of the r²SCAN-3c method by combining the r²SCAN functional with a triple-ζ Gaussian basis set.
Inclusion of refitted D4 and geometrical counter-poise corrections for dispersion and basis set superposition error.
Comprehensive benchmarking using the GMTKN55 database, non-covalent interactions, organometallic reactions, and adsorption studies.

Main Results:

r²SCAN-3c demonstrates spectacular performance and robustness across diverse chemical benchmarks.
The method significantly surpasses its predecessor (B97-3c) in accuracy at a comparable cost.
r²SCAN-3c achieves top-tier results among semi-local DFT/QZ methods for the GMTKN55 database at a fraction of the cost.
It outperforms hybrid-DFT/QZ approaches for reaction energies and non-covalent interactions at significantly lower computational expense.
Self-interaction error, while present, is slightly reduced compared to other (m)GGAs.

Conclusions:

r²SCAN-3c is a remarkably efficient and robust composite electronic-structure method.
Its high accuracy and low cost make it suitable for a wide range of standard applications, including systems with hundreds of atoms.
The method is adopted as the new group default, replacing more expensive high-level methods in many cases.