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Author Topic: Calculating UV Vis spectra  (Read 3446 times)

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Offline Akash Ramasamy

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Calculating UV Vis spectra
« on: August 23, 2024, 15:56 »
Dear all,
                  Is there a way to calculate the UV Vis spectra like in Gaussian or any other spectral studies for molecules in our quantum ATK?   
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Offline pk364

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Re: Calculating UV Vis spectra
« Reply #1 on: August 26, 2024, 12:46 »
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Offline Akash Ramasamy

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Re: Calculating UV Vis spectra
« Reply #2 on: August 28, 2024, 07:30 »
Optical spectrum enables only in the bulk configuration, not the molecular configuration.
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Offline Anders Blom

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Re: Calculating UV Vis spectra
« Reply #3 on: August 31, 2024, 00:08 »
Yeah, it's just a matter of which class you use. If you embed the molecule in a box (i.e. using the BulkConfiguration with enough vacuum around) you can still calculate the optical spectrum.
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Offline Akash Ramasamy

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Re: Calculating UV Vis spectra
« Reply #4 on: September 4, 2024, 06:31 »
Thanks for your suggestion.
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