Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
Journal article, Peer reviewed
Accepted version
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http://hdl.handle.net/11250/2637429Utgivelsesdato
2019Metadata
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Sammendrag
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.