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Re^3: Calculation of dielectric constant at Freq= 1KHz.. Help needed.

Alex Granovsky
gran@classic.chem.msu.su


Hello,

I believe at 1 KHz dielectric constant will be almost exactly as
dielectric constant at 0 Hz i.e. the static one.


Firefly calculates only electronic part of polarizability and hyper-
polarizabilities. To compute dielectric constant at such a low
frequency as 1 KHz you need also to know nuclear contributions
to polarizability. It is impossible to compute them using Firefly.
Note, polarizability is a property of micro-objects while dielectric
constant is a macro-property. You need to use some model to deduce
macro property from the micro one.

Kind regards,
Alex Granovsky



On Fri Jul 24 '15 11:03am, Siddheshwar Chopra wrote
---------------------------------------------------
>Dear Alex,
>Please find attached the new output file.. Please tell me about the calculation of dielectric constant.

>Kind Regards,

>On Tue Jul 21 '15 4:56pm, Alex Granovsky wrote
>----------------------------------------------
>>Hello,

>>your input structure is invalid. The terminal C atoms should be properly terminated.

>>Regards,
>>Alex Granovsky
>>
>>
>>On Tue Jul 14 '15 8:41am, Siddheshwar Chopra wrote
>>--------------------------------------------------
>>>Dear Users,
>>>This is the very first time that I have tried finding the dielectric constant using FIREFLY.. I have attached an output file for your reference. I wanted to find the dielectric constant at Frequency=1 KHz. For the same, I have added "1.519835E-13" to the Freq(1) array. I would be really grateful if you all can help me understand HOW to calculate the dielectric constant from the o/p file.
>>>Also, as you can see, I have used classical calculations here.
>>>In addition, I request Alex Sir to tell the Frequency range (in KHz) in which we can find the dielectric constant..
>>>
>>>
>>>Kind Regards,


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