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Atomic charges, computational procedures

Wberg K B and Rablen P R 1993 Comparison of atomic charges by different procedures J. Comput. Chem. 14 1504... [Pg.216]

Wiberg K B and P R Rablen 1993. Comparison of Atomic Charges Derived via Different Procedures. Journal of Computational Chemfsfry 14 1504-1518. [Pg.127]

Although the localization by energy criteria (Edmiston-Ruedenberg) may be considered more fundamental than one based on distance (Boys) or atomic charge (Pipek-Mezey), the difference in computational effort means that the Boys or Pipek-Mezey procedures are often used in practice, especially since there is normally little difference in the shape of the final LMOs. [Pg.229]

Wiberg, K.B. and Rablen, P.R., Comparison of atomic charges derived via different procedures, J. Computational Chem., 14, 1504-1518, 1993. [Pg.159]

K. B. Wiberg and P. R. Rablen, /. Comput. Chem., 14,1504 (1993). Comparison of Atomic Charges Derived Via Different Procedures. [Pg.286]

The marching-cube algorithm has been used also by Kolle and Jug (1995) to define the tesserae of isodensity surfaces. The procedure is implemented in the semiempirical SINDOl program (INDO with Slater-type orbitals, Li et al., 1992). To compute AS charges the asymptotic density model ADM (Koster et al., 1993) is used. This is an approximation to the calculation of molecular electrostatic potentials based on the cumulative atomic multipole moment procedure (CAMM, Sokalski et al., 1992). [Pg.56]

Several attempts have been made to compute the atomic charge distributions (both ir-charges and total charges) and electric dipole moment216 0f oxazole, and thus to check the accuracies of the various MO procedures (see Table III). It is apparent from Table III that all-valence-electron calculations228 232 including the atomic polarization terms yield dipole moments very close to the experimental value.218 233... [Pg.157]


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See also in sourсe #XX -- [ Pg.4 , Pg.6 ]




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Atomic charge

Atoms/atomic charges

Charged atoms

Charges atom

Computational procedures

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