Accurate Dipole Moments from Hartree-Fock Calculations by Means of Class IV Charges

Li, J.;Xing, J.; Cramer, C. J.; Truhlar, D. G.
J. Chem. Phys. 1999, 111, 885.

Charge Model 2 (CM2) is parameterized for Hartree-Fock calculations with the correlation-consistent polarized valence double zeta (cc-pVDZ) basis set. The resulting charge model has an RMS error of 0.18 D over a training set of 198 polar molecules. The charge model is additionally applied to 8 nucleic acid bases and methyl azide to test its performance for nitrogen-containing compounds not found in the training set. The results demonstrate that this new CM2 model based on ab initio Hartree-Fock calculations is robust in predicting the charge distributions of such molecules. Comparison of CM2 results for the nitrogen-containing test set with those from a previous charge model, Charge Model 1 (CM1) based on AM1 and PM3 wave functions, indicate that the CM2 charges are more accurate than those from the previous model.

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