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- W2981018085 abstract "We present a relativistic time-dependent equation-of-motion coupled-cluster with single and double excitations (TD-EOM-CCSD) formalism. Unlike other explicitly time-dependent quantum chemical methods, the present approach considers the time correlation function of the dipole operator, as opposed to the expectation value of the time-dependent dipole moment. We include both scalar relativistic effects and spin–orbit coupling variationally in this scheme via the use of the exact two-component (X2C) wave function as the reference that enters the coupled-cluster formalism. In order to evaluate the accuracy of X2C-TD-EOM-CCSD, we compare zero-field splitting in atomic absorption spectra of open-shell systems (Na, K, Mg+, and Ca+) with values obtained from experiment. In closed-shell species (Na+, K+, Mg2+, and Ca2+), we observe singlet–triplet mixing in the X2C-TD-EOM-CC calculations, which results from the use of the X2C reference. The effects of the X2C reference are evaluated by comparing spectra derived from X2C-TD-EOM-CC calculations to those from TD-EOM-CC calculations using a complex generalized Hartree–Fock (C-GHF) reference." @default.
- W2981018085 created "2019-10-25" @default.
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- W2981018085 date "2019-10-16" @default.
- W2981018085 modified "2023-10-16" @default.
- W2981018085 title "Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster" @default.
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- W2981018085 doi "https://doi.org/10.1021/acs.jctc.9b00729" @default.
- W2981018085 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31618584" @default.
- W2981018085 hasPublicationYear "2019" @default.
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