Atomic forces for geometry-dependent point multipole and Gaussian multipole models


In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise because of (1) the transfer of torque between neighboring atoms and (2… (More)
DOI: 10.1002/jcc.21563

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