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Re^5: Can we determine Electrical Conductivity of Molecules?

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

calculations in finite electric fields are typically used
to compute molecular response properties, such as dipole moments,
polarizabilities and higher-order non-linear optical (NLO) properties,
as well as their derivatives with respect to molecular geometry
etc...; especially for methods where analytical expressions are
not programmed. You may take a look at runtypes based on the use
of finite electric fields:

runtyp=raman
runtyp=ffield

You may also take a look at runtyp=tdhf for analytical computations
of frequency-dependent NLO for Hartree-Fock and DFT.

KInd regards,
Alex Granovsky







On Sun Dec 30 '12 10:48am, Siddheshwar Chopra wrote
---------------------------------------------------
>Dear Pavel,
>I can just say that electron mobility is like the smoothness in the electron/hole motion... and as seen from the provided link, it is well connected to the conductivity....and drift velocity.. Also for smaller samples, i feel the small electric fields will have profound effects on conductivity... of course it will be quite different from macro one.

>Regards,

>On Sun Dec 30 '12 9:29am, Solntsev Pasha wrote
>----------------------------------------------
>>On Sat Dec 29 '12 5:14pm, Siddheshwar Chopra wrote
>>--------------------------------------------------
>>>Say for example electron mobility.

>>Dear Siddheshwar,
>>could you explain me, what you understand under "electron mobility"?
>>My understanding bring me to macro property. (http://en.wikipedia.org/wiki/Electron_mobilityhttp://en.wikipedia.org/wiki/Electron_mobilityhttp://en.wikipedia.org/wiki/Electron_mobilityhttp://en.wikipedia.org/wiki/Electron_mobility)

>>Pavel.
>>
>>
>>>Regards,

>>>On Sat Dec 29 '12 1:11am, Solntsev Pasha wrote
>>>----------------------------------------------
>>>>Dear Siddheshwar.
>>>>Electrical conductivity is a macro property of meter. Try to ask yourself what are  you looking for.
>>>>
>>>>
>>>>Pavel.

>>>>On Thu Dec 27 '12 2:52pm, Siddheshwar Chopra wrote
>>>>--------------------------------------------------
>>>>>Dear Sir,
>>>>>I have read in the Firefly manual that we can apply Electric field to any sample. I wish to know what properties we can find by applying this Electric Field? Can I find Electrical Conductivity of molecules?

>>>>>Regards,


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