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Distributed polarizabilities obtained using a constrained density-fitting algorithm
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DOI：10.1063/1.2150828.png)
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Abstract
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A computationally efficient method for obtaining distributed polarizabilities of arbitrary rank using a constrained density-fitting algorithm is demonstrated on the hydrogen, carbon dioxide, formamide, and N-methylpropanamide molecules. A description of the molecular polarization in terms of local polarizabilities without charge-flow terms is obtained when the nonlocal components of the polarizability tensor are transformed away using the localization method of Le Sueur and Stone [Mol. Phys. 83, 293 (1994)]. The resulting local polarizabilities are shown to be stable with respect to basis set used, exhibiting none of the artifacts of earlier basis-space partitioning methods. We also investigate the transferability of the resulting local polarizability models. (c) 2006 American Institute of Physics.
Keywords:
INTERMOLECULAR INTERACTION ENERGIES
INDUCTION ENERGIES
DISPERSION ENERGIES
EXCITATION-ENERGIES
MULTIPOLE ANALYSIS
BASIS-SETS
EXCHANGE
ROBUST
ATOMS
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