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Quantum mechanical∕molecular mechanical∕continuum style solvation model: Time-dependent density functional theory

✍ Scribed by Thellamurege, Nandun M.; Cui, Fengchao; Li, Hui


Book ID
121195011
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
965 KB
Volume
139
Category
Article
ISSN
0021-9606

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## 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