Nine questions on energy decomposition analysis



Andrés, Juan, Boto, Roberto A, Ayers, Paul W, Carbó-Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras-Garcia, Julia, Cooper, DL ORCID: 0000-0003-0639-0794, Frenking, Gernot, Gatti, Carlo
et al (show 20 more authors) (2019) Nine questions on energy decomposition analysis. Journal of Computational Chemistry, 40 (26). 2248 - 2283.

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Abstract

The paper collects the answers of the authors to the following questions: 1. Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? 2. Does the adoption of a given partition scheme imply a set of more precise definitions of the under-lying chemical concepts? 3. How can one use the results of a partition scheme to improve the clarity of definitions of concepts? 4. Are partition schemes subject to scientific Darwinism? If so, what is the influence of a community's sociological pressure in the "natural selection" process? 5. To what extent does/can/should investigated systems influence the choice of a particular partition scheme? 6. Do we need more focused chemical validation of EDA methodology and descriptors/terms in general? 7. Is there any interest in developing common benchmarks and test sets for cross-validation of methods? 8. Is it possible to contemplate a unified partition scheme (let's call it the "standard model" of partitioning) that is proper for all applications in chemistry, in the foreseeable future or even in principle? 9. In the end, science is about experiments and the real world. Can one therefore use any experiment or experimental data be used to favor one partition scheme over another?

Item Type: Article
Uncontrolled Keywords: Energy decomposition analysis, Interaction energy, Partitioning, Chemical bonding, Status of the methods
Depositing User: Symplectic Admin
Date Deposited: 17 May 2019 11:05
Last Modified: 15 May 2020 17:10
DOI: 10.1002/jcc.26003
URI: http://livrepository.liverpool.ac.uk/id/eprint/3041755