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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/QUESTDB

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Anthony Scemama 2020-11-29 23:14:10 +01:00
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Manuscript/QUEST_WIREs.tex
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@ -307,7 +307,7 @@ E_{\text{rPT2}}^{(0)} \approx E_{\text{rPT2}}^{(m)}$, and
by using a common set of state-averaged natural orbitals with equal weights for the ground and excited states.
%This last feature tends to make the values of $\alpha^{(0)}$ and $\alpha^{(m)}$ very close to each other, such that the error on the energy difference is decreased.
Using Eq.(\ref{eqx}) the estimated error on the CIPSI energy is calculated as
Using Eq.~\eqref{eqx} the estimated error on the CIPSI energy is calculated as
\begin{equation}
E_{\text{CIPSI}}^{(m)} - E_{\text{FCI}}^{(m)}
= \qty(E_\text{var}^{(m)}+E_{\text{rPT2}}^{(m)}) - E_{\text{FCI}}^{(m)}