Getting Closer

Next: Visualize the Structure Up: Optimize the Geometry Previous: First Attempt

Closer optimization:

Once it's close, we want the structure to optimize without any friction so that we get a more accurate structure.
Edit the .cntl to lower the friction. The lower R friction should be 0.0 so it can relax as much as possible.
Let's also increase the number of steps: NSTEP=1000
Your h2co.cntl file should now look like Figure 9
Re-run the calculation and let it converge. Again, you can monitor the energies by looking at the h2co.prot file and by using paw_show.

**Figure:** *h2co.cntl (5)*
$\begin{figure}\begin{small} \begin{tex2html_preform}\begin{verbatim}!CONTROL !G... ... !END !END !END !EOB\end{verbatim}\end{tex2html_preform}\end{small}\end{figure}$

Wun Chiou
2000-03-30