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S^2

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Pierre-Francois Loos 2020-08-22 21:55:38 +02:00
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@ -125,7 +125,7 @@ As mentioned above, SCI+PT2 methods rely heavily on extrapolation, especially wh
We then linearly extrapolate the total SCI energy to $E_\text{PT2} = 0$ (which effectively corresponds to the FCI limit) using the two largest SCI wave functions.
Although it is not possible to provide a theoretically sound error bar, we estimate the extrapolation error by \titou{the difference in excitation energy between the largest SCI wave function and its corresponding extrapolated value.}
We believe that it provides a very safe estimate of the extrapolation error.
%Note that all the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, as described in Ref.~\onlinecite{Applencourt_2018}.
Note that, unlike excited-state calculations where it is important to enforce that the wave functions are `eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Applencourt_2018} the present wave functions do not fulfil this property as we aim for the lowest energy of a single state. We have found the $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero.
The corresponding energies are reported in Table \ref{tab:NOvsLO} as functions of the number of determinants in the variational space $N_\text{det}$.
A second run has been performed with localized orbitals.