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Next: Isotopic Substitution (Optional) Up: Determining Vibrational Frequencies Previous: Obtaining Force Constants

Finit2freq: An easier method? (Optional)

A shortcut exists for steps six through nine using the shell script finit2freq. Copy marsh/shells/finit2freq.dat to the bottom of your input.dat in the working directory. Make the appropriate changes as described above and in finit2freq.dat. Then run marsh/shells/finit2freq and all other programs run automatically.



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Tue Aug 12 10:50:18 EDT 1997