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Convergence, Plane


Visualization of a Gaussian 03 coordinate driving calculation on the "turnstile rotation" of SiH5. In this mechanism, the five hydrogen atoms are divided into a trio (green plane) and a pair, which rotate in opposite directions around a common axis, running through Si and their respective centroids Cen1 and Cen2. The Z-matrix definition required several extra dummy atoms (pink).

The Convergence window shows the energy profile of the Turnstile process. Each converged structure is marked in green; the current geometry is marked in yellow. Particularly useful is the option to traverse only the final structures. The absolute energy of the current geometry is automatically selected for easy copy-paste to e.g. Word or Excel.