From 1023a575eb430afc86dc2b1ebc3417a86f48fc49 Mon Sep 17 00:00:00 2001 From: Julien Toulouse Date: Tue, 24 Mar 2020 17:53:37 +0100 Subject: [PATCH] one reply --- response/response.tex | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/response/response.tex b/response/response.tex index e153581..63035d7 100755 --- a/response/response.tex +++ b/response/response.tex @@ -81,7 +81,9 @@ However I still wonder if this is ok. For the spin I agree with the authors, but \item[1] -\item[2] +\item[2] Our DFT-based basis set correction does not generally preserve spatial degeneracy for arbitrary states or ensembles. So, in that regard, it has the same problem than standard DFT. Specifically, for the example of C$_2$ and B$_2$, it will not give the same result for the spherically-averaged C or B atom as for the atoms with the occupied p orbital oritented along the bond axis. However, what we write in the Appendix is that for the systems treated in this work the CASSCF wave function dissociates into fragments in simple identified pure states and we can thus choose to perform the calculation on the isolated atom with the same pure state in order to preserve size-consistency. Of course, this may not be always possible for other more complicated systems. We have clarified this point in the Appendix. The new paragraph is now:\\ + +{\it Moreover, for the systems treated in this work, the lack of size consistency which could arise from spatial degeneracies (coming from atomic $p$ states) can also be avoided by selecting the same state in the supersystem and in the isolated fragment. For example, for the F$_2$ molecule, the CASSCF wave function dissociates into the atomic configuration $\text{p}_\text{x}^2 \text{p}_\text{y}^2 \text{p}_\text{z}^1$ for each fragment, and we thus choose the same configuration for the calculation of the isolated atom. The same argument applies to the N$_2$ and O$_2$ molecules. For other systems, it may not be always possible to do so.} \end{itemize}