Performance of Multilevel Methods for Excited States
Bence Hégely, Ádám B. Szirmai, Dávid Mester, Attila Tajti, Péter G. Szalay, Mihály Kállay
Abstract
, 2018, 14, 4028] was used for the assessment, where organic dyes interact with several solvent molecules. With the selection of the chromophores as active subsystems, we conclude that the most reliable approach is local domain-based ADC(2) [L-ADC(2)], and the least robust schemes are ONIOM-ME and ONIOM-EE. The PbE, FDE, and PCE techniques often approach the accuracy of the L-ADC(2) scheme, but their precision is far behind. The results suggest that a more conservative subsystem selection algorithm or the inclusion of subsystem charge-transfers is required for the atom-based cost-efficient methods to produce high-accuracy excitation energies.
Topics & Concepts
Excited stateMultilevel modelComputer sciencePhysicsAtomic physicsMachine learningSpectroscopy and Quantum Chemical StudiesSpectroscopy and Laser ApplicationsAdvanced Chemical Physics Studies