ok with response letter and mansucript

Response_Letter/Response_Letter.tex

@@ -30,7 +30,7 @@ We look forward to hearing from you.
 \noindent \textbf{\large Authors' answer to Reviewer \#1}
  
 {This article presents a survey of spin-flip TD-DFT, spin-flip ADC, multireference (CASSCF and MRPT), and equation-of-motion coupled cluster methods as applied to the automerization and vertical excitation energies of cyclobutadiene (CBD). 
-As the smallest example of anti-aromaticity (and one of the smallest and most interesting exemplars of strong PJT distortion), CBD is an illuminating and challenging test case for these methods. (EOM-)CCSDTQ values, with a “pyramidal” basis set extrapolation scheme are used as the newly-proposed theoretical best estimates, and limited selected full CI (CIPSI) calculations confirm their excellent accuracy. 
+As the smallest example of anti-aromaticity (and one of the smallest and most interesting exemplars of strong PJT distortion), CBD is an illuminating and challenging test case for these methods. (EOM-)CCSDTQ values, with a "pyramidal" basis set extrapolation scheme are used as the newly-proposed theoretical best estimates, and limited selected full CI (CIPSI) calculations confirm their excellent accuracy. 
 The authors reach some interesting and useful conclusions concerning the tested methods.
 }
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@@ -53,7 +53,7 @@ A justification or rationalization would be helpful.
 Also, is it expected that these methods would improve on SF-ADC and/or EOM-CC?}
 \\
 \alert{The authors thanks the reviewer for this comment. 
-Results for SF-EOM-CCSD, SF-EOM-CCSD(dT) and SF-EOM-CCSD(fT) have been added in the manuscript (and in the supporting information) and are discussed in the text.}
+Results for SF-EOM-CCSD, SF-EOM-CCSD(dT) and SF-EOM-CCSD(fT) have been added in the manuscript (and in the supporting information) and are now discussed in the text.}
 
 \item 
 {The issue of reference symmetry frame is very important at the D4h geometry. 
@@ -69,7 +69,7 @@ In this conventional orientation, the singlet ground state $1 ^1B_{1g}$ remains
 As pointed out by the reviewer, upon rotating the molecular framework by 45 degrees in the ($xy$) plane, the two $C_2$ axes then bisect the carbon-carbon bonds. 
 This induces a different orbital picture. The correlation between the orbitals and states in the new molecular framework are illustrated in the figure below at the CASSCF(4,4) level. 
 In this new orientation, the two singlet states $1 ^1B_{1g}$ and $1 ^1A_{1g}$ become both $1 ^1A_{g}$ in the $D_{2h}$ point group. 
-Because of the different orbital picture (the frontier orbitals are localized on two carbon atoms in the standard orientation and on four carbon atoms in the other orientation), the new CI coefficients resulting from this rotation bring also a different wavefunction representation. 
+Because of the different orbital picture (the frontier orbitals are localized on two carbon atoms in the standard orientation and on four carbon atoms in the other orientation), the new CI coefficients resulting from this rotation bring also a different wave function representation. 
 Whereas the $1 ^1B_{1g}$ ground state is described in a one-electron-excitation picture in the standard orientation (the $1 ^1A_{1g}$ excited state involves a double excitation), the corresponding $1 ^1B_{1g}$ ground state in the new orientation involves a two-electron-excitation picture (the $1 ^1A_{1g}$ excited state also involves a double excitation). 
 Of course, these two representations are perfectly equivalent at the CASSCF level which describes single and double excitations on the same footing. 
 This is obviously not the case in linear response theory, as pointed out by the reviewer.
@@ -79,7 +79,8 @@ The $1 ^1B_{1g}$ ground state is obtained as a singly excited state from that re
 In the other (non-standard) orientation, the lowest $^1A_g$ state correlates with the $1 ^1B_{1g}$ ground state, which in this orientation has a strong double-excitation character. 
 Then, the $1 ^1 A_{1g}$ excited state has also a strong double-excitation character, while the $1 ^1B_{2g}$ excited state is obtained by one-electron excitation. 
 Thus, whatever the orientation of the molecule, we will face the same problem for the reference state. 
-Note that in the case of the SF formalism, these three singlet states should all be described correctly if one takes the $1 ^3A_{2g}$ state as a reference high spin state, whatever the orientation.}
+Note that in the case of the SF formalism, these three singlet states should all be described correctly if one takes the $1 ^3A_{2g}$ state as a reference high spin state, whatever the orientation.
+This interesting comment about standard and non-standard orientations has been added to the supporting information alongside the corresponding figure.}
 
 \includegraphics[width=\textwidth]{MOs}
 
@@ -97,7 +98,7 @@ Thus, the improvement of our results by including all $\sigma_{CC}$ is rather ex
 We believe that the large differences observed between CASPT2 and NEVPT2 for the (4e,4o) active space is a consequence of the small active space.
 As a matter of fact, when the active space is enlarged, all these issues disappear.
 Note also that we have minimized the intruder state problem by using an appropriate level shift and that this potential problem is not present at the NEVPT2 level.
-As suggested by the reviewer, we have now added some results at the MRCI+Q level.
+As suggested by the reviewer, we have now added some results at the MRCI and MRCI+Q levels in the supporting information of the revised manuscript.
 }
 
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