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4. Calculating Derivatives and Dipole Moments

Modify the psi section in input.dat:

input: (
ndisp = `The number of displacements generated by bmat.`
)

Note: The final step in a gradient calculation is rgeom, which rotates the geometries in geom.dat. Thus, the reference geometry was moved to the bottom of the file when the check was done. The top geometry is the first displaced coordinate.

Submit the jobs to the queue(psi).



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Tue Aug 12 10:50:18 EDT 1997