Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Common approximate exchange-correlation functionals suffer from self-interaction error,
and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact …

We present a new density functional called M06-HF. The new functional has full Hartree−
Fock exchange, and therefore it eliminates self-exchange interactions at long range. This …

Electronic excitation energies are determined using the CAM-B3LYP Coulomb-attenuated
functional [T. Yanai et al Chem. Phys. Lett. 393, 51 (2004)], together with a standard …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

Charge and proton transfer reactions in the excited states of organic dyes can be coupled in
many different ways. Despite the complementarity of charges, they can occur on different …

We consider a general class of hybrid density functionals with decomposition of the
exchange component into short-range and long-range parts. The admixture of Hartree-Fock …

We show how charge transfer excitations at molecular complexes can be calculated
quantitatively using time-dependent density functional theory. Predictive power is obtained …

The π→ π* transitions of more than 100 organic dyes from the major classes of
chromophores (quinones, diazo,...) have been investigated using a Time-Dependent …