Electronically excited state geometries and vibrational frequencies calculated using the algebraic diagrammatic construction scheme for the polarization propagator

Magnus W.D. Hanson-Heine, Michael W. George, Nicholas A. Besley

Research output: Journal PublicationArticlepeer-review

1 Citation (Scopus)

Abstract

The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of ab initio methods for the calculation of electronically excited states. Here we examine the accuracy of these methods for calculating excited state geometries and excited state harmonic vibrational frequencies for open-shell singlet excited states. A range of ADC methods have been assessed up to third-order, including both the strict and extended second-order schemes and spin-opposite scaling. Third-order ADC is found to provide a high level of agreement for both the experimental excited state geometry and frequency values, while second-order ADC is improved using spin-opposite scaling.

Original languageEnglish
Pages (from-to)62-68
Number of pages7
JournalChemical Physics Letters
Volume726
DOIs
Publication statusPublished - Jul 2019

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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