Nine questions on energy decomposition analysis

Juan Andrés¹, Paul W Ayers², Roberto A Boto³, Ramon Carbó-Dorca⁴, Henry Chermette⁵, Jerzy Cioslowski⁶, Julia Contreras-García⁷, David L Cooper⁸, Gernot Frenking⁹, Carlo Gatti¹⁰, Farnaz Heidar-Zadeh¹¹, Laurent Joubert¹², Ángel Martín Pendás¹³, Eduard Matito^{14

15}, István Mayer¹⁶, Alston J Misquitta¹⁷, Yirong Mo¹⁸, Julien Pilmé⁷, Paul L A Popelier^{19

20}, Martin Rahm²¹, Eloy Ramos-Cordoba¹⁴, Pedro Salvador²², W H Eugen Schwarz^{23

24}, Shant Shahbazian²⁵, Bernard Silvi⁷, Miquel Solà²², Krzysztof Szalewicz²⁶, Vincent Tognetti¹², Frank Weinhold²⁷, Émilie-Laure Zins²⁸

Affiliations

¹ Departament de Ciències Experimentals Universitat Jaume I, 12080, Castelló, Spain.
² Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Ontario, Canada.
³ CICECO, Aveiro, Portugal.
⁴ Institut de Química Computational i Catàlisi, Universitat de Girona, C/M Aurelia Capmany 69, 17003, Girona, Spain.
⁵ Université Lyon 1 et UMR CNRS 5280 Institut Sciences Analytiques, Université de Lyon, 69622, Paris, France.
⁶ Institute of Physics, University of Szczecin, Wielkopolska, 15, 70-451, Szczecin, Poland.
⁷ Sorbonne Université, CNRS, LCT, UMR 7616, 4 place Jussieu, 75005, Paris, France.
⁸ Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD, United Kingdom.
⁹ Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerweinstr. 4, 35032, Marburg, Germany.
¹⁰ CNR-ISTM Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133, Milan, Italy and Istituto Lombardo Accademia di Scienze e Lettere, via Brera 28, 20121, Milan, Italy.
¹¹ Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg and Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada.
¹² COBRA UMR 6014 & FR 3038, INSA Rouen, CNRS, Université de Rouen Normandie, Mont-St-Aignan, France.
¹³ Departamento de Química Física y Analítica, Universidad de Oviedo, 33006, Oviedo, Spain.
¹⁴ Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Euskadi, Spain.
¹⁵ IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Euskadi, Spain.
¹⁶ Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, 1117, Hungary.
¹⁷ School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London, E1 4NS, United Kingdom.
¹⁸ Chemistry Department, Western Michigan University, Kalamazoo, Michigan, 49008.
¹⁹ Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester, M1 7DN, United Kingdom.
²⁰ School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom.
²¹ Department of Chemistry and Chemical Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden.
²² Institut de Química Computacional i Catàlisi, Universitat de Girona, C/M Aurelia Capmany 69, 17003, Girona, Spain.
²³ Theoretical Chemistry Center at Tsinghua University, Beijing, 100084, China.
²⁴ Physical and Theoretical Chemistry Laboratory, Faculty of Science and Engineering, University of Siegen, Siegen, 57068, Germany.
²⁵ Department of Physics, Shahid Beheshti University, P.O. Box 19395-4716, G. C., Evin, 19839, Tehran, Iran.
²⁶ Department of Physics and Astronomy, University of Delaware, Newark, Delaware.
²⁷ Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin, 53706.
²⁸ Sorbonne Université, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, 4 Place Jussieu, Case Courrier 49, 75252, Paris, France.

PMID: 31251411
DOI: 10.1002/jcc.26003

Nine questions on energy decomposition analysis

Juan Andrés et al. J Comput Chem. 2019.

. 2019 Oct 5;40(26):2248-2283.

doi: 10.1002/jcc.26003. Epub 2019 Jun 28.

Authors

Affiliations

¹ Departament de Ciències Experimentals Universitat Jaume I, 12080, Castelló, Spain.
² Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Ontario, Canada.
³ CICECO, Aveiro, Portugal.
⁴ Institut de Química Computational i Catàlisi, Universitat de Girona, C/M Aurelia Capmany 69, 17003, Girona, Spain.
⁵ Université Lyon 1 et UMR CNRS 5280 Institut Sciences Analytiques, Université de Lyon, 69622, Paris, France.
⁶ Institute of Physics, University of Szczecin, Wielkopolska, 15, 70-451, Szczecin, Poland.
⁷ Sorbonne Université, CNRS, LCT, UMR 7616, 4 place Jussieu, 75005, Paris, France.
⁸ Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD, United Kingdom.
⁹ Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerweinstr. 4, 35032, Marburg, Germany.
¹⁰ CNR-ISTM Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133, Milan, Italy and Istituto Lombardo Accademia di Scienze e Lettere, via Brera 28, 20121, Milan, Italy.
¹¹ Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg and Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada.
¹² COBRA UMR 6014 & FR 3038, INSA Rouen, CNRS, Université de Rouen Normandie, Mont-St-Aignan, France.
¹³ Departamento de Química Física y Analítica, Universidad de Oviedo, 33006, Oviedo, Spain.
¹⁴ Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Euskadi, Spain.
¹⁵ IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Euskadi, Spain.
¹⁶ Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, 1117, Hungary.
¹⁷ School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London, E1 4NS, United Kingdom.
¹⁸ Chemistry Department, Western Michigan University, Kalamazoo, Michigan, 49008.
¹⁹ Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester, M1 7DN, United Kingdom.
²⁰ School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom.
²¹ Department of Chemistry and Chemical Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden.
²² Institut de Química Computacional i Catàlisi, Universitat de Girona, C/M Aurelia Capmany 69, 17003, Girona, Spain.
²³ Theoretical Chemistry Center at Tsinghua University, Beijing, 100084, China.
²⁴ Physical and Theoretical Chemistry Laboratory, Faculty of Science and Engineering, University of Siegen, Siegen, 57068, Germany.
²⁵ Department of Physics, Shahid Beheshti University, P.O. Box 19395-4716, G. C., Evin, 19839, Tehran, Iran.
²⁶ Department of Physics and Astronomy, University of Delaware, Newark, Delaware.
²⁷ Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin, 53706.
²⁸ Sorbonne Université, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, 4 Place Jussieu, Case Courrier 49, 75252, Paris, France.

PMID: 31251411
DOI: 10.1002/jcc.26003

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? © 2019 Wiley Periodicals, Inc.

Keywords: chemical bonding; energy decomposition analysis; interaction energy; partitioning; status of the methods.

PubMed Disclaimer

References

1. P. L. Ayers, R. J. Boyd, P. Bultinck, M. Caffarel, R. Carbó-Dorca, M. Causá, J. Cioslowski, J. Contreras-Garcia, D. L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, P. Macchi, A. M. Pendas, P. L. A. Popelier, K. Ruedenberg, H. Rzepa, A. Savin, A. Sax, W. H. E. Schwarz, S. Shahbazian, B. Silvi, M. Solà, V. Tsirelson, Comput. Theor. Chem. 2015, 1053, 2.
1. M. J. S. Phipps, T. Fox, C. S. Tautermann, C.-K. Skylaris, Chem. Soc. Rev. 2015, 44, 3177.
1. M. Eisenschitz, F. London, Z. Phys. 1930, 60, 491.
1. F. London, Z. Phys. Chem. 1930, B11, 222.
1. H. Margenau, Rev. Mod. Phys. 1939, 11, 1.

MeSH terms

Actions
Actions
Actions

LinkOut - more resources

Full Text Sources
- Wiley

Save citation to file

Email citation

Add to Collections

Add to My Bibliography

Your saved search

Create a file for external citation management software

Your RSS Feed

Nine questions on energy decomposition analysis

Affiliations

Nine questions on energy decomposition analysis

Authors

Affiliations

Abstract

References

MeSH terms

LinkOut - more resources

Full Text Sources