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Re^5: imaginary frequency along H-bond, how to get rid of it?


Thank you for your kind attention and assistance, problem solved (post updated).

On Sat Jul 11 '15 9:39pm, Alex Granovsky wrote
>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
>>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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