S^2
This commit is contained in:
parent
740cf88108
commit
5ccd2cd6e7
@ -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.
|
||||
|
Loading…
Reference in New Issue
Block a user