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Re^6: linear bends, DLC and relaxed scan


Dear Jonas,
You may try one more idea: construct Z-matrix manually taking automatically generated Z-matrix as a basis. Specifically, you should reorder atoms and define independently atoms 1 and 2 relative to atoms 5, 6, and 7, and atoms 4 and 3 (also independently) relative to 14, 16, and 17.

In some cases, manually constructed Z-matrix (if carefully done) works better than automatically generated one.

On Thu Jul 21 '11 3:13am, Jonas Baltrusaitis wrote
>So... It's not working with all the support I am getting from Luca off the forum. Maybe Alex could take a look why it aborts and what can be done to make it work? Again, lower opttol values seem to work but moderate 5x10-5 doesn't

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