title: Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity.
abstract: A benchmark of TD-DFT, wave function-based and semiempiric methods was performed for the geometries and excitation energies of diverse molecular organic semiconductors with varying polarity. Geometries were benchmarked by means of RMSD (root-mean-square deviation) values and MAE (maximum absolute error) values of geometric parameters specific for the electronic structure of the respective molecule. MS-CASPT2 calculations were used to benchmark excitation energies with respect to a confidence interval around the values obtained with CASPT2. The effect of spin-component scaling (SCS) on several wave function-based methods was thoroughly evaluated.
authors.affiliation: Institut für Theoretische Chemie, Universität Würzburg , Emil-Fischer-Straße 42, 97074 Würzburg, Germany.
authors.forename: Charlotte
authors.initials: C
authors.lastname: Brückner
authors.affiliation: Institut für Theoretische Chemie, Universität Würzburg , Emil-Fischer-Straße 42, 97074 Würzburg, Germany.
authors.forename: Bernd
authors.initials: B
authors.lastname: Engels