6 atoms

Data/HCO_2_AVDZ_A1.dat

@@ -1,5 +1,5 @@
             2
-19
+20
             5
             5
            13
@@ -19,6 +19,7 @@
       3839034
       9042119
      18074696
+     35236326
       -113.25291851                   26.49120716
       -113.29175470                 -112.62725096
       -113.30453226                 -112.99194354
@@ -38,6 +39,7 @@
       -113.59079195                 -113.36153317
       -113.59348121                 -113.36436985
       -113.59767632                 -113.37074297
+      -113.59854506                 -113.38910709
       -113.77704599     0.00000000    26.49120716     0.00000000
       -113.72029818     0.00000000  -113.13526511     0.00000000
       -113.69772366     0.00000000  -113.41787915     0.00000000
@@ -57,3 +59,4 @@
       -113.60148141     0.00001858  -113.37363335     0.00002258
       -113.60136015     0.00001571  -113.37367765     0.00001855
       -113.60123219     0.00000710  -113.37949422     0.00001742
+      -113.60124498     0.00000540  -113.40431552     0.00003037

Manuscript/FCI2-SI.tex

@@ -615,7 +615,7 @@ $^3A_2' (\pi \rightarrow \pi^\star)$			&	6.85	&6.69	&6.63	&6.62\\
 
 \begin{table}[htp]
 \caption{\small Vertical transition energies of cyanoacetylene, cyanogen, and diacetylene using various atomic basis sets and
-multi-reference methods.  All values are in eV and have been obtained with within the FC approximation.  The CASPT2 calculations
+multi-reference methods.  All values are in eV and have been obtained within the FC approximation.  The CASPT2 calculations
 are performed with a level shift of 0.3 and a IPEA of 0.25. Pop, AVDZ, AVTZ, and AVQZ respectively stand for  {\Pop}, {\AVDZ}, 
 {\AVTZ}, and {\AVQZ}.	} 
 \label{Table-S1b}
@@ -661,21 +661,21 @@ $^3\Delta_u$ 		&	& 4.89 & 4.81 	&	&	& 4.86 & 4.78 &		&	& 4.90 & 4.82 &		\\
 \begin{footnotesize}
 \begin{longtable}{p{3.5cm}p{3.5cm}p{2cm}p{1.2cm}p{2.8cm}p{2cm}p{1.2cm}p{2.8cm}}
 \caption{
-Vertical excitations (in eV) for various states of the studied molecules computed with an extrapolated sCI method (exFCI). 
-The number of determinants $N_\text{det}$ of the largest sCI wave functions and their corresponding excitation energies are also reported.
-The extrapolation error is estimated as the difference in excitation energy between the largest sCI wave function and its corresponding extrapolated value.
+Vertical excitations (in eV) for various states of the studied molecules computed with an extrapolated SCI method (exFCI). 
+The number of determinants $N_\text{det}$ of the largest SCI wave functions and their corresponding excitation energies are also reported.
+The extrapolation error is estimated as the difference in excitation energy between the largest SCI wave function and its corresponding extrapolated value.
 \label{tab:sCI}}
 \\
 \hline
 Molecule			&	Transition	&	\mc{3}{c}{\Pop}							&	\mc{3}{c}{\AVDZ}						\\
 										\cline{3-5}									\cline{6-8}								
-					&				&	$\Ndet$			&	sCI		&	exFCI	&	$\Ndet$	&	sCI	&	exFCI				\\
+					&				&	$\Ndet$			&	SCI		&	exFCI	&	$\Ndet$	&	SCI	&	exFCI				\\
 \hline
 \endfirsthead
 \hline 
 Molecule			&	Transition	&	\mc{3}{c}{\Pop}							&	\mc{3}{c}{\AVDZ}							\\
 										\cline{3-5}									\cline{6-8}								
-					&				&	$\Ndet$			&	sCI		&	exFCI	&	$\Ndet$	&	sCI	&	exFCI				\\
+					&				&	$\Ndet$			&	SCI		&	exFCI	&	$\Ndet$	&	SCI	&	exFCI				\\
 \hline
 \endhead
 \hline \multicolumn{8}{r}{{Continued on next page}} \\
@@ -842,7 +842,7 @@ CCSDT-3		&0.05	&		&0.06	&0.03	&0.08	&0.04	\\
 
 \section{Geometries}
 
-Below are given the cartesian coordinates of the compounds investigated in this study. 
+Below, we provide the cartesian coordinates of the compounds investigated in this study. 
 These are provided in atomic units (bohr) and they have been obtained at the \CC{3}(full)/{\AVTZ} level of theory.
 
 \subsection{Acetone}