Nine questions on energy decomposition analysis

Juan Andres (1) , Paul Ayers (2) , Roberto A Boto (3) , Ramon Carbó‐dorca (4) , Henry Chermette (5) , Jerzy Cioslowski , Julia Contreras‐garcía (6) , David Cooper (7) , Gernot Frenking (8) , Carlo Gatti (9) , Farnaz Heidar‐zadeh (10, 11) , Laurent Joubert (12) , Ángel Martín Pendás (13) , Eduard Matito (14, 15) , István Mayer (16) , Alston j. Misquitta (17) , Yirong Mo (18) , Julien Pilme (6) , Paul Popelier (19) , Martin Rahm (20) , Eloy Ramos‐cordoba (14, 15) , Pedro Salvador (21) , W. Schwarz (22, 23) , Shant Shahbazian (24) , Bernard Silvi (6) , Miquel Sola (21) , Krzysztof Szalewicz (25) , Vincent Tognetti (12) , Frank Weinhold (26) , Émilie‐laure Zins (27)

1 Universitat Jaume I
2 McMaster University [Hamilton, Ontario]
3 Universidade de Aveiro
4 IQCC - Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona
5 Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique
6 LCT - Laboratoire de chimie théorique
7 University of Liverpool
8 Philipps Universität Marburg = Philipps University of Marburg
9 ISTM-CNR [Perugia - Milano] - Istituto di Scienze e Tecnologie Molecolari = Institute of Molecular Science and Technologies
10 University of Luxembourg [Luxembourg]
11 Queen's University [Kingston, Canada]
12 COBRA - Chimie Organique et Bioorganique : Réactivité et Analyse
13 Universidad de Oviedo [Oviedo]
14 UPV/EHU - Universidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne]
15 DIPC - Donostia International Physics Center
16 MTA - Hungarian Academy of Sciences
17 QMUL - Queen Mary University of London
18 Western Michigan University [Kalamazoo]
19 University of Manchester [Manchester]
20 Chalmers University of Technology [Göteborg]
21 Universitat de Girona [Girona]
22 THU - Tsinghua University [Beijing]
23 Universität Siegen [Siegen]
24 Shahid Beheshti University
25 University of Delaware [Newark]
26 University of Wisconsin-Madison
27 MONARIS - De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies

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?

Domains: Chemical Sciences

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⟩