𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

✍ Scribed by Michael Seth; Grzegorz Mazur; Tom Ziegler

Publisher
Springer
Year
2010
Tongue
English
Weight
386 KB
Volume
129
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Description of core excitations by time-
Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals
✍ Yutaka Imamura; Takao Otsuka; Hiromi Nakai 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB 👁 1 views

## Abstract Time‐dependent density functional theory (TDDFT) is employed to investigate exchange‐correlation‐functional dependence of the vertical core‐excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi

Application of the dressed time-dependen
Application of the dressed time-dependent density functional theory for the excited states of linear polyenes
✍ Grzegorz Mazur; Radosław Włodarczyk 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

## Abstract Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_