Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: Can small imaginary frequencies be ignored?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
Thank you for the information. I get your point. But IS the second run fine? It shows 23.34 I as maximum frequency. Is this fine?

Also, there are NO real imaginary frequencies obtained in this case..

Kind Regards,


On Wed Jul 29 '15 0:43am, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>In theory, there should be exactly 6 (or 5 for linear molecules)
>rotation and translation (T+R) modes having zero frequency. In
>practice, due to accumulation of various numerical errors or due to
>approximate nature of calculations these zero-frequency modes can be
>small positive or imaginary numbers. Indeed, sometimes very small
>imaginary frequencies correspond to T+R modes. However, as your
>systems have at least seven imaginary modes, all of them cannot be
>rotations and translations because there are only six T+R modes.
>You do have some real imaginary frequencies!

>As to neglecting imaginary frequencies, there is no recipe here.
>Some people neglects rotations of -CH3 group. I personally believe
>that frequencies like 62.07*I cannot be neglected and you need
>to re-optimize your structure.

>Kind regards,
>Alex Granovsky
>
>
>On Mon Jul 27 '15 2:18pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear All,
>>This is a very difficult situation. I have almost tried all the suggestions on this forum to get rid of imaginary frequencies.. But unfortunatley none have worked. I have checked the structure too.
>>I wish to ask that can we ignore VERY small imaginary frequencies? I have the following ones:

>>FREQUENCY:        62.07 I     21.98 I     20.05 I     14.22 I     10.76 I      8.02 I      6.86 I  

>>And in another run:

>>23.34 I     22.38 I     17.98 I     15.48 I     13.09 I     10.33 I      3.18 I
>>
>>
>>I read somewhere that low frequencies (especially first or second line) are not vibrations. They should be zero, but are not, due to numerical errors.

>>Is it correct? Can we safely ignore them? Will the DFT/TDDFT calculations be affected adversely?

>>In general, is there a thumb rule that we can ignore small frequencies? If yes, then how to decide till which value?

>>Someone please help.
>>
>>
>>Regards,
>>
>>
>>


[ Previous ] [ Next ] [ Index ]           Wed Jul 29 '15 2:22pm
[ Reply ] [ Edit ] [ Delete ]           This message read 431 times