Questions tagged [dftb-plus]

DFTB+ is a software package that can carry out fast quantum mechanical calculations using the Density Functional Tight-Binding method

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Differences between DFTB3 energy and HF energy

I was performing DFTB3 calculation with DFTB+ on water monomer. This is my input. ...
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How do I create geometry files for carbon nanoribbons and molecular junctions for DFTB+?

I am currently learning DFTB+ using the tutorials on the official website : Carbon Nanoribbons : https://dftbplus-recipes.readthedocs.io/en/latest/defect/carbon2d-elec.html#zigzag-nanoribbon ...