DMol

List of Figures

Figure 1. Schematic of geometry optimization by OPTIMIZE set of algorithms

Figure 2. Default appearance of the Optimize/Opt_Parameters parameter block

Figure 3. Appearance of Optimize/Opt_Parameters parameter block after GDIIS_Mode is set to Manual

Figure 4. Numbering of points in the example plot for the first plane (z = -5.5)

Figure 5. Numbering of points in the example plot for the second plane (z = 4.766)

Figure 6. Numbering of points in the example plot for the last plane (z = +5.5)