Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

Rasmus Faber, Eirik F. Kjønstad, Henrik Koch, Sonia Coriani*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

We present an equation of motion coupled cluster singles and doubles approach for computing transient absorption spectra from a triplet excited state. The implementation determines the left and right excitation vectors by explicitly spin-adapting the triplet excitation space. As an illustrative application, we compute transient state X-ray absorption spectra at the carbon and oxygen K-edges for the acetylacetone molecule.
Original languageEnglish
Article number144107
JournalJournal of Chemical Physics
Volume151
Issue number14
Number of pages10
ISSN0021-9606
DOIs
Publication statusPublished - 2019

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