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.
Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
Kjonstad E. F.;Koch H.
;Coriani S.
2019
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.File in questo prodotto:
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