A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

Marc de Wergifosse; Christoph Bannwarth; Stefan Grimme

doi:10.1021/acs.jpca.9b03176

journal article Jun 14, 2019

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

Marc de Wergifosse

Christoph Bannwarth

Stefan Grimme

The Journal of Physical Chemistry A Vol. 123 No. 27 pp. 5815-5825 · American Chemical Society (ACS)

View at Publisher Save 10.1021/acs.jpca.9b03176

Topics

No keywords indexed for this article. Browse by subject →

References

53

[1]

10.1002/anie.197200921

[2]

Tobe Y. (2018) 10.1007/978-3-319-93302-3

[3]

Neese, F. In High resolution EPR: Applications to Metalloenzymes and Metals in Medicine: Berliner, L., Hanson, G., Eds. Springer New York: New York, NY, 2009; pp 175–229.

[4]

10.1016/s0009-2614(01)00287-1

[5]

10.1016/s0009-2614(01)01316-1

[6]

10.1063/1.1445116

[7]

10.1063/1.1498819

[8]

10.1063/1.4937571

[9]

10.1063/1.5044202

[10]

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

Yihan Shao, Martin Head-Gordon, Anna I. Krylov

The Journal of Chemical Physics 10.1063/1.1545679

[11]

10.1063/1.1821494

[12]

10.1063/1.1844299

[13]

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

Yves A. Bernard, Yihan Shao, Anna I. Krylov

The Journal of Chemical Physics 10.1063/1.4714499

[14]

10.1063/1.3479401

[15]

10.1063/1.3607312

[16]

10.1021/ct500128s

[17]

10.1016/j.cplett.2015.01.033

[18]

10.1039/c7cp07356a

[19]

10.1063/1.4811331

[20]

10.1016/j.comptc.2014.02.023

[21]

10.1063/1.4959605

[22]

10.1063/1.5037665

[23]

10.1063/1.5080199

[24]

10.1021/ja206060n

[25]

10.1021/ja1049737

[26]

10.1021/jo902413h

[27]

10.1021/jacs.8b09075

[28]

10.1002/anie.201810200

[29]

10.1002/anie.201507039

[30]

10.1103/physreva.21.1561

[31]

Time-dependent density functional theory within the Tamm–Dancoff approximation

So Hirata, Martin Head-Gordon

Chemical Physics Letters 10.1016/s0009-2614(99)01149-5

[32]

10.1063/1.1353585

[33]

10.1063/1.2746034

[34]

10.1063/1.2996351

[35]

10.1063/1.4867271

[36]

10.1021/acs.jctc.7b01008

[37]

10.1524/zpch.1957.12.5_6.335

[38]

10.1007/bf00528281

[39]

10.1021/ja01075a008

[40]

10.1002/qua.22202

[41]

10.1021/acs.accounts.7b00004

[42]

10.1021/jp403163z

[43]

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme

Journal of Chemical Theory and Computation 10.1021/acs.jctc.8b01176

[44]

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke

The Journal of Chemical Physics 10.1063/1.464913

[45]

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone

The Journal of Chemical Physics 10.1063/1.478522

[46]

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke

The Journal of Chemical Physics 10.1063/1.464304

[47]

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al.

Molecular Physics 10.1080/00268976.2014.952696

[48]

10.1002/wcms.1162

[49]

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al.

Chemical Physics Letters 10.1016/0009-2614(89)85118-8

[50]

TURBOMOLE, V. 7.2 2017, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007; TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.

Showing 50 of 53 references

Cited By

27

The eXact integral simplified time-dependent density functional theory (XsTD-DFT)

Marc de Wergifosse, Stefan Grimme · 2024

The Journal of Chemical Physics

Metrics

27

Citations

53

References

Details

Published: Jun 14, 2019
Vol/Issue: 123(27)
Pages: 5815-5825
License: View

Authors

M

Marc de Wergifosse

Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany

C

Christoph Bannwarth

Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany; Department of Chemistry, Stanford University Stanford, California 94305, United States

S

Stefan Grimme

Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany

Funding

Deutsche Forschungsgemeinschaft

Cite This Article

Marc de Wergifosse, Christoph Bannwarth, Stefan Grimme (2019). A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals. The Journal of Physical Chemistry A, 123(27), 5815-5825. https://doi.org/10.1021/acs.jpca.9b03176

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

You May Also Like