What is the needful command or solution to be applied for the frequency calculation job failure using Dmol3?

Satyajit Dey Baruah @Satyajit_Dey_Baruah

05 May 2017 0 9K Report

Erorr displayed in the output file!

Message: Entering vibrations section

Harmonic frequencies will be computed by finite differences.

Number of displacements per atom is: 2

Step size for finite differences is: 0.010000 Bohrs

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