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ABSTRACT:
SUBMITTER: Elking DM
PROVIDER: S-EPMC3183309 | biostudies-literature | 2011 Nov
REPOSITORIES: biostudies-literature
Elking Dennis M DM Perera Lalith L Duke Robert R Darden Thomas T Pedersen Lee G LG
Journal of computational chemistry 20110831 15
A finite field method for calculating spherical tensor molecular polarizability tensors α(lm;l'm') = ∂Δ(lm)/∂ϕ(l'm')* by numerical derivatives of induced molecular multipole Δ(lm) with respect to gradients of electrostatic potential ϕ(l'm')* is described for arbitrary multipole ranks l and l'. Interconversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tens ...[more]