I use Gaussian 09 to obtain the Hamiltonian and overlap matrices, $H_0$ and $S_0,$ where the B3LYP functional and the 6-31G basis set are adopted. Then how to transform the system to an orthogonal basis using Löwdin transformation?

$$ \begin{align} H_1 &= S_0^{-\frac{1}{2}}H_0S_0^{-\frac{1}{2}} \\ H &= U^\dagger H_1U \end{align} $$

  • 1
    $\begingroup$ Are you wondering how to perform Löwdin population analysis in Gaussian? $\endgroup$
    – Buck Thorn
    Oct 7, 2019 at 14:20
  • $\begingroup$ No, I just want to make an orthogonal transformation of the Hamiltonian matrix. $\endgroup$
    – user84467
    Oct 8, 2019 at 8:12
  • $\begingroup$ chemistry.stackexchange.com/questions/22124/… $\endgroup$
    – jjgoings
    Oct 24, 2019 at 14:26


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