A segmentation Violation error in the frequency analysis


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Gets Around
Mikiya,

  It's sometimes (often?) more efficient to calculate frequencies for large molecules using numerical finite differences.  To do this add "numerical" to the end of the task directive, e.g.

task dft freq numerical

My experience has been that numerical frequencies are very accurate. The biggest differences from the analytic calculation is at very low frequencies. Even in these cases the agreement is often very close.

    Eric