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- W4311643268 abstract "We introduce and benchmark a systematically improvable route for excited-state calculations, labeled state-specific configuration interaction (ΔCI), which is a particular realization of multiconfigurational self-consistent field and multireference configuration interaction. Starting with a reference built from optimized configuration state functions, separate CI calculations are performed for each targeted state (hence, state-specific orbitals and determinants). Accounting for single and double excitations produces the ΔCISD model, which can be improved with second-order Epstein-Nesbet perturbation theory (ΔCISD+EN2) or a posteriori Davidson corrections (ΔCISD+Q). These models were gauged against a vast and diverse set of 294 reference excitation energies. We have found that ΔCI is significantly more accurate than standard ground-state-based CI, whereas close performances were found between ΔCISD and EOM-CC2 and between ΔCISD+EN2 and EOM-CCSD. For larger systems, ΔCISD+Q delivers more accurate results than EOM-CC2 and EOM-CCSD. The ΔCI route can handle challenging multireference problems, singly and doubly excited states, from closed- and open-shell species, with overall comparable accuracy and thus represents a promising alternative to more established methodologies. In its current form, however, it is reliable only for relatively low-lying excited states." @default.
- W4311643268 created "2022-12-27" @default.
- W4311643268 creator A5039205389 @default.
- W4311643268 creator A5083732815 @default.
- W4311643268 date "2022-11-09" @default.
- W4311643268 modified "2023-09-30" @default.
- W4311643268 title "State-Specific Configuration Interaction for Excited States" @default.
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