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Journal Articles Journal of Computational Chemistry Year : 2019

Nine questions on energy decomposition analysis

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Juan Andres
  • Function : Author
Jerzy Cioslowski
  • Function : Author
David Cooper
  • Function : Author
  • PersonId : 886282
Yirong Mo
  • Function : Author
  • PersonId : 876177
Paul Popelier
  • Function : Author
  • PersonId : 876046
Bernard Silvi
  • Function : Author
  • PersonId : 963111

Abstract

The paper collects the answers of the authors to the following questions : Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? Does the adoption of a given partition scheme imply a set of more precise definitions of the underlying chemical concepts? How can one use the results of a partition scheme to improve the clarity of definitions of concepts? Are partition schemes subject to scientific Darwinism? If so, what is the influence of a community's sociological pressure in the “natural selection” process? To what extent does/can/should investigated systems influence the choice of a particular partition scheme? Do we need more focused chemical validation of Energy Decomposition Analysis (EDA) methodology and descriptors/terms in general? Is there any interest in developing common benchmarks and test sets for cross‐validation of methods? Is it possible to contemplate a unified partition scheme (let us call it the “standard model” of partitioning), that is proper for all applications in chemistry, in the foreseeable future or even in principle? 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?

Dates and versions

hal-02330538 , version 1 (24-10-2019)

Identifiers

Cite

Juan Andres, Paul Ayers, Roberto A Boto, Ramon Carbó‐dorca, Henry Chermette, et al.. Nine questions on energy decomposition analysis. Journal of Computational Chemistry, 2019, 40 (26), pp.2248-2283. ⟨10.1002/jcc.26003⟩. ⟨hal-02330538⟩
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