Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level.

ABSTRACT: The double-hybrid (DH) time-dependent density functional theory is extended to vertical ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting approximation, efficient implementations are presented for the genuine DH ansatz relying on the perturbative second-order correction, while an iterative analogue is also elaborated using our second-order algebraic-diagrammatic construction [ADC(2)]-based DH approach. The favorable computational requirements of the present schemes are discussed in detail. The performance of the recently proposed spin-component-scaled and spin-opposite-scaled (SOS) range-separated (RS) and long-range corrected (LC) DH functionals is comprehensively assessed, while popular hybrid and global DH approaches are also discussed. For the b

SUBMITTER: Mester D 

PROVIDER: S-EPMC10339736 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature