ESP charges

Finally, electrostatic potential (ESP) charges and, for the HF/3-21G calculations, Lowdin bond orders, are shown (Eigs 6.9C and D). For the enolate, all three methods make the ESP charge on carbon more negative than that on oxygen, but the bond orders... 

Figure 7 ESP charges computed at the HF/6-31G level for models of a-D-manno-and a-D-glucopyranosides. The geometries were optimized at the HF/6-31G level.

S.3 Choice of Force Fieldfor the Molecular Conformation Adjustments The right selection of force fields is very important in CSP to ensure that the results of the model applied are meaningful. Rigid models tend to work well when using the W99 force fields and ESP charges however, flexible force fields are not as accurate and can introduce important errors. In order to choose a suitable force field, experimental crystal structures were minimized with various models. Treating the molecules as... 

---