Semiempirical configuration interaction calculations for ru-centered dyes.

ABSTRACT: Computational investigation of the photochemical properties of transition-metal-centered dyes typically involves optimization of the molecular structure followed by calculation of the UV/visible spectrum. At present, these steps are usually carried out using density functional theory (DFT) and time-dependent DFT calculations. Recently, we demonstrated that semiempirical methods with appropriate parameterization could yield geometries that were in very good agreement with DFT calculations, allowing large sets of molecules to be screened quickly and efficiently. In this article, we modify a configuration interaction (CI) method based on a semiempirical PM6 Hamiltonian to determine the UV/visible absorption spectra of Ru-centered complexes. Our modification to the CI method is based on a scal

SUBMITTER: Fredin LA 

PROVIDER: S-EPMC11348836 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature