Polarization energy calculations in mole
β
D. B. Knowles; R. W. Munn
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Article
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1940
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Springer US
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English
β 460 KB
The self-consistent polarization field (SCPF) and Fourier transform methods of calculating the polarization energy of excess charges are compared. The SCPF method is extended (i) to treat molecules as a Set of submolecules rather than single points in the inner region around the charge, and (ii) to