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Siddheshwar Chopra
sidhusai@gmail.com

Alex sir can I not ignore this ONE imaginary freq.? I also wish to optimize the excited state.

Regards,



On Wed Dec 10 '14 4:08pm, Pavlo Solntsev wrote
----------------------------------------------
>You can use Chemcraft or wxmacmolplt programs. Play with frequencies.

>-Pavlo.
>
>
>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

>>>-Pavlo.
>>>
>>>
>>>
>>>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,
>>>>