for the VASP based Hirshfeld-I calculations, while Gaussian optimized geometries were used for the reference calculations.[]{data-label="fig:HirI_CompGvsV"}](VASPvsGaussian2.png "fig:"){width="8cm"}\

First, two sets of calculations are performed to check the influence of the geometry on the results. The first set used the optimized geometries obtained from Gaussian calculations, and the second set used optimized geometries obtained through <span style="font-variant:small-caps;">VASP</span> calculations. For both sets the R1 atomic radial distributions are used. Table \[table:VASPvsGaussianCorr\] shows that the resulting correlations are nearly identical, despite the small differences in geometries for the two sets. Although the correlation coefficients $R^2$ can be considered reasonable, the spread on the C and N data points is quite large. Furthermore, the slope of the linear fit of the C and N data is much too big. In both cases the intercepts are acceptably small.\
Looking at the effect of fixing the tail of the atomic distributions, through the use of the R2 set of atomic radial density distributions, we see a slight increase in the slope for the C and N data, but in general the obtained values for the correlation, intercept and slope remain comparable to the previous sets of calculations. For the results obtained with the R2 radial distributions, 