Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone-Reference-Cited by-同舟云学术

Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone

Published:2021-07-07 Issue:1 Volume:155 Page:014102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Bracker Mario¹,Marian Christel M.¹^ORCID,Kleinschmidt Martin¹^ORCID

Affiliation:

1. Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0056182

Reference79 articles.

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4. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

5. Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems

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