Visualization

The electron densities, molecular orbitals, and potentials are output to files in a Gaussian cube format. Figure 11 shows examples of isosurface maps visualized by XCrySDen [56]. These data are output in a form of the Gaussian cube. So, many softwares, such as Molekel [55] and XCrySDen [56], can be used for the visualization. One can find the details of output files in the cube format in the Section 'Output files'.

Figure: (a) Isosurface map of the total electron density of a C$_{60}$ molecule where 0.13 was used as isovalue of total electron density. (b) Isosurface map of the highest occupied molecular orbital (HOMO) of a glycine molecule where $\vert.06\vert$ was used as isovalue of the molecular orbital. (b) Isosurface map of the spin electron density of a molecular magnet (Mn$_{12}$O$_{12}$(CH$_3$COO)$_{16}$(H$_2$O)$_4$ [57]) where $\vert.02\vert$ was used as isovalue of the spin electron density.