Electronic Properties of Cyclacenes from TAO-DFT

  title={Electronic Properties of Cyclacenes from TAO-DFT},
  author={Chun-Shian Wu and Pei-Yin Lee and Jeng-Da Chai},
  booktitle={Scientific reports},
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized von Neumann entropy, active orbital occupation numbers, and real-space representation of active orbitals) of cyclacenes with n fused benzene rings (n = 4-100) has posed a great challenge to traditional electronic structure methods. To meet the challenge, we… CONTINUE READING