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Re: Polarizability calculations...

Fumihito Mohri

On Mon Nov 26 '18 8:27am, Siddheshwar Chopra wrote
>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?


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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