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Re^3: Unable to get rid of ONE imaginary frequency...

Pavlo Solntsev

You can use Chemcraft or wxmacmolplt programs. Play with frequencies.


On Wed Dec 10 '14 7:17am, Siddheshwar Chopra wrote
>Dear Pavlo,
>Exactly I wish to know how to perturb. I mean how to locate the atom responsible for this frequency (from the output file)? I have been already using NVIB=2.
>Kind Regards,

>On Tue Dec 9 '14 6:37pm, Pavlo Solntsev wrote
>>Perturb the geometry along the imaginary mode and repeat the geometry optimization. Use $force NVIB=2 $end

>>On Tue Dec 9 '14 2:45pm, Siddheshwar Chopra wrote
>>>Dear All,
>>>I went through the forum and tried almost everything to get rid of ONE imaginary frequency, but have failed miserably. Somebody please help me..
>>>I tried tightening the convergence criteria, dft grid size, added (INTTYP=HONDO ICUT=11 ITOL=30) and even re-ran with different geometries many times...
>>>I get the following imag. freq:

>>>FREQUENCY:       598.47 I      0.94        0.48        0.38        0.29  
>>>I wish to know HOW to locate the atom in the sample which is causing this? Will it help me if I change its atomic coordinates a bit and re-run? Any other suggestions would be welcomed.

>>>Kind Regards,

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