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Decide the position of oxygen vacancy via the configuration with the lowest energy?

Introduction Skip at your own risk TiO$_2$ has an equilibrium concentration $c_{eq}$ of all symmetry-unique oxygen vacancies, which is given by $c_{eq} = \frac{N_{O_i}}{N_O} = \exp \left( -\frac{\...
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Molecular geometry optimization for cyclooctatetraene with pyscf

I'm not 100% sure I know what you want. But let's walk through creating rough geometries for the different structures in the paper. I'm going to use Avogadro, but it should be possible to do this in ...
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