Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

A long-range-corrected density functiona

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

✍ Martins, Katie M.; Herbert, John M.; Rohrdanz, Mary A. 📂 Article 📅 2009 🏛 American Institute of Physics 🌐 English ⚖ 453 KB

Influence of Molecular Geometry, Exchang

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

✍ Nemykin, Victor N.; Hadt, Ryan G.; Belosludov, Rodion V.; Mizuseki, Hiroshi; Kaw 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 627 KB

Influence of Molecular Geometry, Exchang

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

✍ Nemykin, Victor N.; Hadt, Ryan G.; Belosludov, Rodion V.; Mizuseki, Hiroshi; Kaw 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 627 KB

A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ul

Electronic Excitations in Pyrrole: A Tes

Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

✍ Chang-Guo Zhan; David A. Dixon 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 168 KB

Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec

[Progress in Theoretical Chemistry and P

[Progress in Theoretical Chemistry and Physics] Advances in the Theory of Quantum Systems in Chemistry and Physics Volume 22 || Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results

✍ Hoggan, Philip E.; Brändas, Erkki J.; Maruani, Jean; Piecuch, Piotr; Delgado-Bar 📂 Article 📅 2011 🏛 Springer Netherlands 🌐 Dutch ⚖ 500 KB

Advances In The Theory Of Quantum Systems In Chemistry And Physics Is A Collection Of 32 Selected Papers From The Scientific Contributions Presented At The 15th International Workshop On Quantum Systems In Chemistry And Physics (qscp-xv), Held At Magdalene College, Cambridge, Uk, From August 31st To