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Fragment-Based Time-Dependent Density Functional Theory

✍ Scribed by Mosquera, Martín A.; Jensen, Daniel; Wasserman, Adam


Book ID
120532236
Publisher
The American Physical Society
Year
2013
Tongue
English
Weight
509 KB
Volume
111
Category
Article
ISSN
0031-9007

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Polarizable continuum model with the fra
✍ Mahito Chiba; Dmitri G. Fedorov; Kazuo Kitaura 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 578 KB

## Abstract The polarizable continuum model (PCM) for describing the solvent effect was combined with the fragment molecular orbital‐based time‐dependent density functional theory (TDDFT). Several levels of the many‐body expansion were implemented, and the importance of the many‐body contributions