Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
Nicola Bogo, Christopher J. Stein
Abstract
) as an optimal choice for our purposes. In general, best results are obtained for orbital-optimized methods and among those, the maximum overlap method proved to be the most numerically stable variant when using the initial MOs as reference orbitals. Favorable error cancellation with optimally-tuned range-separated hybrid functionals and a rather small basis set can provide an economical yet reasonable wavefunction when using time-dependent density functional theory, which provides relevant information about the excited-state character to be used in the orbital-optimized methods. The qualitative agreement makes these fast calculations attractive for high-throughput screening applications.
Topics & Concepts
Excited stateIntermolecular forceCharge (physics)ScalingBenchmarkingMoleculeAtomic physicsChemical physicsMaterials sciencePhysicsChemistryQuantum mechanicsMathematicsBusinessGeometryMarketingPhotochemistry and Electron Transfer StudiesMolecular Junctions and NanostructuresSpectroscopy and Quantum Chemical Studies