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  Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group

Roemelt, M., & Pantazis, D. A. (2019). Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations, 2(5): 1800201. doi:10.1002/adts.201800201.

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 Creators:
Roemelt, Michael1, 2, Author              
Pantazis, Dimitrios A.3, Author              
Affiliations:
1Lehrstuhl für Theoretische Chemie, Ruhr‐Universität Bochum, 44780 Bochum, Germany, ou_persistent22              
2Research Group Roemelt, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_3018043              
3Research Group Pantazis, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541711              

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Free keywords: electronic structure; exchange coupling; multireference methods; spin states
 Abstract: The accurate and reliable calculation of different electronic states in transition metal systems is a persistent challenge for theoretical chemistry. The widespread use of density functional theory for computing the relative energies of states with different spin in transition metal complexes not only has not discouraged, but often, owing to its limitations, has motivated the development and refinement of first‐principles wavefunction–based methods, including both single‐reference and multireference approaches. A significant boost for the latter has been the emergence of the density matrix renormalization group (DMRG) as a reliable tool in applied quantum chemistry. By enabling the use of larger active spaces than conventionally possible, DMRG has opened up areas of transition metal chemistry that were previously inaccessible to multireference approaches. The present perspective provides an overview of representative studies that make use of DMRG methods and discusses recent applications to spin‐state energetics of transition metal systems. These range from mononuclear to exchange‐coupled systems that define an important emerging field of DMRG applications. Major achievements are highlighted and potential pitfalls are identified with a view toward future methodological developments as well as extensions in the applicability of DMRG‐based approaches to problems of spin‐state energetics and exchange‐coupling in transition metal chemistry.

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Language(s): eng - English
 Dates: 2018-12-192019-02-252019-05-01
 Publication Status: Published online
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/adts.201800201
 Degree: -

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Title: Advanced Theory and Simulations
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH Verlag
Pages: - Volume / Issue: 2 (5) Sequence Number: 1800201 Start / End Page: - Identifier: ISSN: 2513-0390
CoNE: https://pure.mpg.de/cone/journals/resource/2513-0390