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Efficient and accurate solvation energy calculation from polarizable continuum models

โœ Scribed by Lin, Shiang-Tai; Hsieh, Chieh-Ming


Book ID
121842081
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
434 KB
Volume
125
Category
Article
ISSN
0021-9606

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Energy gradients in combined fragment mo
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## Abstract The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close t