When calculating IR intensities my job fails when I select Use available Hessian. Why is this?

The error that is observed when Use available Hessian is selected is

ERROR: fatal error
igent array is already allocated

This error is fixed in Suite 2012. However, you should not select Use available Hessian for calculating the IR frequencies and intensities unless the full QM Hessian was calculated in the job you are using for input. A Hessian from a geometry optimization or some other guess is not accurate enough.

Keywords: Jaguar, infrared

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