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Re^4: imaginary frequency along H-bond, how to get rid of it?

Alex Granovsky
gran@classic.chem.msu.su


I agree with Pedro. You may try to check your system using larger DFT grid, e.g.

 $dft lmax=47 nrad=127 $end



Kind regards,
Alex Granovsky

On Sat Jul 11 '15 8:39pm, Pedro Silva wrote
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>Such small imaginary frequencies are common in DFT. Often they are simply numerical artifacts arising from the discontinuous nature of the integration grids. I would not worry about them.

>Pedro S


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