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David Strubbe edited Casida, Tamm-Dancoff, and excited-state forces.tex
over 9 years ago
Commit id: de7d698d902b222caf903e6978e225d4973f313c
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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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The energy of a given excited state $k$ is a sum of the ground-state energy and the excitation energy: $E_k = E_0 + \omega_k$.
The force is then given by the ground-state force, minus the derivative of the excitation energy:
\begin{align}
F^{k}_{R_{i \alpha}} F^{k}_{i \alpha} = -\frac{\partial E_k}{\partial R_{i \alpha}} =
F_{R_{i \alpha}} F_{i \alpha} - \frac{\partial \omega_k}{\partial R_{i \alpha}}\ .
\end{align}
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