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Writing cube files from the tblite wavefunction

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d8584ca · Oct 11, 2022

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Cube file generator for xTB methods

Installation

This project uses the Fortran package manager (fpm). Create a new build with:

fpm build

The resulting executable can be used to plot cube files with the extended tight binding (xTB) methods:

tbcube struc.xyz --occ

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Writing cube files from the tblite wavefunction

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