QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Akash Ramasamy on August 23, 2024, 15:56

Title: Calculating UV Vis spectra
Post by: Akash Ramasamy 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?   

Title: Re: Calculating UV Vis spectra
Post by: pk364 on August 26, 2024, 12:46

Have you tried OpticalSpectrum?

https://docs.quantumatk.com/manual/Types/OpticalSpectrum/OpticalSpectrum.html#NL.Analysis.OpticalSpectrum.OpticalSpectrum

Title: Re: Calculating UV Vis spectra
Post by: Akash Ramasamy on August 28, 2024, 07:30

Optical spectrum enables only in the bulk configuration, not the molecular configuration.

Title: Re: Calculating UV Vis spectra
Post by: Anders Blom 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.

Title: Re: Calculating UV Vis spectra
Post by: Akash Ramasamy on September 4, 2024, 06:31

Thanks for your suggestion.