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uv-visible spectroscopy with xtb #1022

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may01dz opened this issue Apr 25, 2024 · 2 comments
Open

uv-visible spectroscopy with xtb #1022

may01dz opened this issue Apr 25, 2024 · 2 comments
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support Question regarding this project or underlying method

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@may01dz
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may01dz commented Apr 25, 2024

Can the UV-Visible spectrum be computed utilizing the GFN2-XTB method (xTB), and if feasible, what constitutes the input file format required for such calculations?
@Albkat
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Albkat commented Apr 29, 2024

Hi,

You can use stda for this purpose. For more details, please check this paper which provides in-depth information.

@Albkat Albkat added the support Question regarding this project or underlying method label Apr 29, 2024
@may01dz
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may01dz commented May 1, 2024

Thank you very much, I will try it and see what happens.

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@Albkat @may01dz