When running the 3D clean, is it giving you the true 3D structure, or just something quick that looks nice? Sometimes, the optimize option will switch tetrahedral structures all around. So, which option is closer to the truth?
Also, when doing the polarizations, are the units Angstoms^3?
Finally, is it possible to extract the longitudinal and transverse components of the polarizations from the individual bond polarization numbers? I have retrieved the source article from 79 that gives the method that this program uses, and it doesn't seem to jive with the older Denbigh(1940) method of summing up the individual bond polarizations.
Any help in this would be great. Thank you Chemists!