[DFTB-Plus-User] Waveplot with xTB-GFN1

[Alathea Davies]

Hello!

I am interested in looking at band decomposed partial charge densities of a 2D material using xTB-GFN1, but I'm not certain how to do this, specifically how to define the atom basis. In previous calculations, I've used the 3ob-3-1 parameter set and pointed to the wfc.3ob-3-1.hsd file. Is it possible to do a Waveplot calculation using xTB-GFN1? Where should I look to find the exponents and coefficients for atom types, or is this something I need to calculate?

Thank you so much for your help!

~ Alathea (Ali) Davies

Graduate Research Assistant
Computational Design of Inorganic Materials Lab
University of Wyoming | Department of Chemistry
adavies2 at uwyo.edu | PS 307

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