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Next: Transform the Gradients Up: Determining Vibrational Frequencies Previous: 4. Calculating Derivatives

Create Composite file11 and file28.

Now, in the working directory, edit file11.dat and append to it the geometries and gradients in the file11's in each sub-directory maintaining the correct order as they are in the intco section of either input.dat or intco.dat. Do not include the equilbrium geometries generated in the sub-directories.

If doing CC displacements, the file28.dat must be assembled similarly to the file 11.dat with each dipole being read in from the file28 in each sub-directory and appended to file28 such that they are in the same order as in file11.



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Tue Aug 12 10:50:18 EDT 1997