𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

✍ Scribed by Miquel Huix-Rotllant; Andrei Ipatov; Angel Rubio; Mark E. Casida


Book ID
113533039
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
428 KB
Volume
391
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Application of the dressed time-dependen
✍ 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__~_

Prediction of spectroscopic constants fo
✍ Chantal T. Falzon; Delano P. Chong; Feng Wang 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 544 KB

## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S