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This commit is contained in:
Pierre-Francois Loos 2020-05-03 16:26:32 +02:00
parent c6a70a10ef
commit cf8c674a50
21 changed files with 1520 additions and 1433 deletions
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41
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23
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Manuscript/FarDFT.tex
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@ -1045,6 +1045,9 @@ Nonetheless, it can be nicely described with a Gaussian basis set containing eno
Consequently, we consider for this particular example the d-aug-cc-pVQZ basis set which contains two sets of diffuse functions. Consequently, we consider for this particular example the d-aug-cc-pVQZ basis set which contains two sets of diffuse functions.
The excitation energies associated with this double excitation computed with various methods and combinations of xc functionals are gathered in Table \ref{tab:BigTab_He}. The excitation energies associated with this double excitation computed with various methods and combinations of xc functionals are gathered in Table \ref{tab:BigTab_He}.
Before analysing the results, we would like to point out that, there is a large number of singly-excited states, between the $1s2s$ state and the $2s^2$.
Therefore, the present ensemble is not consistent with GOK theory.
The parameters of the CC-S weight-dependent exchange functional (computed with the smaller aug-cc-pVTZ basis) are $\alpha = +1.912\,574$, $\beta = +2.715\,267$, and $\gamma = +2.163\,422$ [see Eq.~\eqref{eq:Cxw}], the curvature of the ensemble energy being more pronounced in \ce{He} than in \ce{H2} (blue curve in Fig.~\ref{fig:Cxw}). The parameters of the CC-S weight-dependent exchange functional (computed with the smaller aug-cc-pVTZ basis) are $\alpha = +1.912\,574$, $\beta = +2.715\,267$, and $\gamma = +2.163\,422$ [see Eq.~\eqref{eq:Cxw}], the curvature of the ensemble energy being more pronounced in \ce{He} than in \ce{H2} (blue curve in Fig.~\ref{fig:Cxw}).
The results reported in Table \ref{tab:BigTab_He} evidence this strong weight dependence of the excitation energies for HF or LDA exchange. The results reported in Table \ref{tab:BigTab_He} evidence this strong weight dependence of the excitation energies for HF or LDA exchange.

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