Nine questions on energy decomposition analysis
Journal article, 2019
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?
status of the methods
energy decomposition analysis
partitioning
chemical bonding
interaction energy
Author
Juan Andres
Universitat Jaume I De Castellon
Paul W. Ayers
McMaster University
Roberto A. Boto
CICECO
Ramon Carbo-Dorca
University of Girona
Henry Chermette
Université de Lyon
Jerzy Cioslowski
Uniwersytet Szczecinski
Julia Contreras-Garcia
Sorbonne University
David L. Cooper
University of Liverpool
Gernot Frenking
Philipps University Marburg
Carlo Gatti
CICECO
Universitat Jaume I De Castellon
Farnaz Heidar-Zadeh
Universitat Jaume I De Castellon
University of Luxembourg
University of Girona
Laurent Joubert
University of Rouen
Angel Martin Pendas
University of Oviedo
Eduard Matito
Basque Foundation for Science (Ikerbasque)
University of the Basque Country (UPV/EHU)
Istvan Mayer
Hungarian Academy of Sciences
Alston J. Misquitta
Queen Mary University of London
Yirong Mo
Western Michigan University
Julien Pilme
Sorbonne University
Paul L. A. Popelier
University of Manchester
Manchester Institute of Biotechnology
Martin Rahm
Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry
Eloy RamosCordoba
Donostia International Physics Center
University of the Basque Country (UPV/EHU)
Pedro Salvador
University of Girona
W. H. Eugen Schwarz
University of Siegen
Tsinghua University
Shant Shahbazian
Shahid Beheshti University
Bernard Silvi
Sorbonne University
Miquel Sola
University of Girona
Krzysztof Szalewicz
University of Delaware
Vincent Tognetti
University of Rouen
Frank Weinhold
University of Wisconsin Madison
Émilie Laure Zins
Pierre and Marie Curie University (UPMC)
Journal of Computational Chemistry
0192-8651 (ISSN) 1096-987X (eISSN)
Vol. 40 26 2248-2283Subject Categories
Physical Chemistry
Theoretical Chemistry
Organic Chemistry
DOI
10.1002/jcc.26003
PubMed
31251411