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Published 20 hours ago • verified publisher icon grimme-lab

uv-visible spectroscopy with xtb

Open may01dz opened this issue 10 months ago • 2 comments

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?

may01dz avatar Apr 25 '24 18:04 may01dz

Hi,

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

Albkat avatar Apr 29 '24 14:04 Albkat

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

may01dz avatar May 01 '24 00:05 may01dz