Issue 24, 2022

The transferability limits of static benchmarks

Abstract

Every practical method to solve the Schrödinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the specific error for some system under consideration. Traditionally, the primary way for such an error assessment has been benchmarking data, usually taken from the literature. However, their transferability to a specific molecular system, and hence, the reliability of the traditional approach always remains uncertain to some degree. In this communication, we elaborate on the shortcomings of this traditional way of static benchmarking by exploiting statistical analyses using one of the largest quantum chemical benchmark sets available. We demonstrate the uncertainty of error estimates in the light of the choice of reference data selected for a benchmark study. To alleviate the issues with static benchmarks, we advocate to rely instead on a rolling and system-focused approach for rigorously quantifying the uncertainty of a quantum chemical result.

Graphical abstract: The transferability limits of static benchmarks

Supplementary files

Article information

Article type
Communication
Submitted
13 4 2022
Accepted
23 5 2022
First published
23 5 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 14692-14698

The transferability limits of static benchmarks

T. Weymuth and M. Reiher, Phys. Chem. Chem. Phys., 2022, 24, 14692 DOI: 10.1039/D2CP01725C

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements