Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel

Assessment of the Van Voorhis–Scuseria e

Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory

✍ Juanita Jaramillo; Gustavo E. Scuseria 📂 Article 📅 2000 🏛 Springer 🌐 English ⚖ 108 KB

An efficient implementation of time-depe

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

✍ Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J. 📂 Article 📅 1998 🏛 American Institute of Physics 🌐 English ⚖ 372 KB

Tuned CAM-B3LYP functional in the time-d

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

✍ Katsuki Okuno; Yasuteru Shigeta; Ryohei Kishi; Hiroshi Miyasaka; Masayoshi Nakan 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 597 KB

The calculation of excitation energies b

The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

✍ Wang, Fan; Ziegler, Tom; van Lenthe, Erik; van Gisbergen, Stan; Baerends, Evert 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 367 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