How does LCDFT compare to SAC-CI for the treatment of valence and Rydberg excited states of organic compounds?
Explore this paper's citation graph
Summary
It is shown that not only is there a reasonable agreement between TDLCDFT and SAC-CI methods for the calculation of excitation energies but also the LC density functionals have quantitatively better overall performance for some excited states than the Sac-CI approach.
- Type
- article
- Published
- 2014-02-21
- Cited by
- 12
- References
- 64
- OpenAlex
- https://openalex.org/W24559047
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:12518555
Keywords
Computer science
References
- On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.
- Inhomogeneous Electron Gas
- Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.
- The electronic states of the azines. II. Pyridine, studied by VUV absorption, near-threshold electron energy loss spectroscopy and ab initio multi-reference configuration interaction calculations
- New exchange-correlation density functionals: The role of the kinetic-energy density
- Vacuum ultraviolet absorption spectrum of p-benzoquinone
- The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
- Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method.
- Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory.
- Rydberg series in small molecules
- Generalized Gradient Approximation Made Simple.
- Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
- Distant intramolecular interaction between identical chromophores: The n‐π* excited states of p‐benzoquinone
- The absorption spectra of the cyclic dienes in the vacuum ultra-violet
- Combining long-range configuration interaction with short-range density functionals
- A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets
- A long-range correction scheme for generalized-gradient-approximation exchange functionals
- Cluster expansion of the wavefunction. Excited states
- Electronic States and Spectra of p‐Benzoquinone
- Low‐energy electron impact study of acetone
Cited by
- Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected
- Dynamics of Interfacial Electron Transfer from Betanin to Nanocrystalline TiO2: The Pursuit of Two-Electron Injection
- Charge transfer or biradicaloid character: assessing TD-DFT and SAC-CI for squarylium dye derivatives
- Temporary anion states of p-benzoquinone: shape and core-excited resonances.
- Temporary anion states of radiosensitive halopyrimidines: Shape and core-excited resonances
- On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds
- First principles optimally tuned range-separated density functional theory for prediction of phosphorus-hydrogen spin-spin coupling constants.
- Development of a Novel Index for Analysis of Electronically Excited States.
- Nonempirically tuning range-separated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds
- Investigation of the Dinoflagellate Bioluminescence Mechanism: Chemically Initiated Electron Exchange Luminescence or Twisted Intramolecular Charge Transfer?
- Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials.
- Theoretical prediction of valence and Rydberg excited states: Minnesota exchange‐correlation functionals vs symmetry adapted cluster‐configuration interaction