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Xavier Andrade edited Casida, Tamm-Dancoff, and excited-state forces.tex
over 9 years ago
Commit id: ab23535560bf522f302d4798bb6f3555bdad7d1a
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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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in which the lowest triplet state is lower in energy than the ground state \cite{Casida2009}.
The dipole matrix elements are now a superposition of the KS ones:
\begin{align}
\vec{d}_k = \sum_{cv}
\vec{d}_{cv} \vec{d}_{cv}\, x_{cv}
\end{align}
When the wavefunctions are real, the full problem can be collapsed into a Hermitian one of the same
...
\end{align}
The dipole matrix elements are
\begin{align}
\vec{d}_k = \sum_{cv}
x_{cv} x_{cv}\, d_{cv} / \sqrt{\epsilon_c - \epsilon_c}
\end{align}
An alternate approach for finding excitation energies is to look for many-body eigenstates