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- W2600485739 abstract "The applicability and limitations of the restricted virtual space (RVS) approximation within the algebraic‐diagrammatic construction (ADC) scheme for the polarization propagator up to third order is evaluated. In RVS‐ADC, not only the core but also a substantial amount of energetically high‐lying virtual orbitals is restricted in excitation energy calculations of low‐lying excited electronic states. Using octatetraene, indole, and pyridine as representative examples and different standard basis sets of triple‐zeta quality, RVS‐ADC(2) turns out to be highly useful and to have negligible effects on ππ* excited states. However, for nπ* or πσ* states, the RVS approximation is generally less reliable but better at third‐order than second‐order ADC level. In addition, a unified, basis‐set independent, thus normalized virtual orbital threshold (value) is introduced, making the RVS approximation more controllable and a priori applicable. © 2017 Wiley Periodicals, Inc." @default.
- W2600485739 created "2017-04-07" @default.
- W2600485739 creator A5041759760 @default.
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- W2600485739 date "2017-03-27" @default.
- W2600485739 modified "2023-10-05" @default.
- W2600485739 title "Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations" @default.
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- W2600485739 doi "https://doi.org/10.1002/jcc.24794" @default.
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