How to make the vibrational frequencies in the result of DMol3 calculation becoming realistic spectral shape and not using other DFT software ?

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Bojidarka B. Ivanova

Mr. Hidayat,

This depends on the theoretical level, so that, you should check for the accuracy of the available theoretical levels.

Romel Hidayat

hello Prof. Bojidarka B. Ivanova,

our calculation is accurate.

my question is related to the what I should use for the visualization software that match with DMol3 calculation result ?

Thank you andy ohlin