Author Topic: Absorption coefficient  (Read 132 times)

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Offline Resear20

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Absorption coefficient
« on: March 21, 2021, 13:14 »
Dear Users,

I would like to know if we can calculate the absorption coefficient spectrum of molecule by using quantumATK code.

Thank you for your help

Regards

Offline hadi9827

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Re: Absorption coefficient
« Reply #1 on: March 22, 2021, 12:52 »
Hi,

You can calculate the opticalspectrum: https://docs.quantumatk.com/manual/Types/OpticalSpectrum/OpticalSpectrum.html.

Best regards,

Offline Petr Khomyakov

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Re: Absorption coefficient
« Reply #2 on: March 24, 2021, 14:40 »
An additional comment is that the optical spectrum analysis object assumes an array of molecules, e.g., molecular crystal, rather than a single molecule. One can still do the calculation for a single molecule, but then there will be a dependence of the optical properties on the amount of vacuum around the molecular structure.