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Re: Polarizability calculations...

Fumihito Mohri
qzg00677@nifty.com


On Mon Nov 26 '18 8:27am, Siddheshwar Chopra wrote
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>Dear All,
>I ran a sample TDHF calculation on water molecule. Could anyone tell me the units of "ISOTROPIC AVERAGE ALPHA" mentioned in the output?

>Bests,

Dear Siddheshwar Chopra

The unit of polarizability,α,calculated by Firefly is atomic unit.
To convert to conventional unit, cm3, multiply α by cubic of Bohr radius, (0.5291772x10^-8)^3.

Best regards,


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