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Xavier Andrade edited Casida, Tamm-Dancoff, and excited-state forces.tex
over 9 years ago
Commit id: c21717c6eaf861ab48d022f8973bac1b062aa7e6
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diff --git a/Casida, Tamm-Dancoff, and excited-state forces.tex b/Casida, Tamm-Dancoff, and excited-state forces.tex
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Using the Hellman-Feynman Theorem we find the last term without introducing any additional sums over unoccupied states.
In the particular case of the Tamm-Dancoff approximation we have
\begin{equation}
\frac{\partial \omega_k}{\partial R_{i \alpha}}
&= = \left< x_k \left| \frac{\partial \hat{A}}{\partial R_{i \alpha}} \right| x_k \right>\ ,
\end{equation}
and
\begin{multline}