Article ID Journal Published Year Pages File Type
5391768 Chemical Physics Letters 2007 6 Pages PDF
Abstract
Traditional charge equilibration methods use atomic charges as the fundamental variables. The new QTPIE method uses charge transfer as the fundamental variables and penalizes long-range charge transfer. This leads to an improved description of polarizabilities and partial charges when bonds are broken.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics
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