BF

BSE-PES.tex

@@ -533,10 +533,10 @@ The error (in \%) compared to the reference CC3 values are reported in square br
 	CCSD			&	1.402[$+0.00\%$]	&	3.020[$+0.03\%$]	&	2.953[$-0.34\%$]	&	2.398[$-0.21\%$]	&	2.059[$-0.77\%$]	&	2.118[$-0.84\%$]	&	2.380[$-0.42\%$]	&	2.621[$-1.58\%$]	\\
 	CC2				&	1.391[$-0.78\%$]	&	2.989[$-0.99\%$]	&	2.982[$+0.64\%$]	&	2.396[$-0.29\%$]	&	2.106[$+1.49\%$]	&	2.156[$+0.94\%$]	&	2.393[$+0.13\%$]	&	2.665[$+0.08\%$]	\\
 	MP2				&	1.391[$-0.78\%$]	&	3.008[$-0.36\%$]	&	2.970[$+0.24\%$]	&	2.395[$-0.33\%$]	&	2.091[$+0.77\%$]	&	2.137[$+0.05\%$]	&	2.382[$-0.33\%$]	&	2.634[$-1.09\%$]	\\
-	BSE@{\GOWO}@HF	&	1.399[$-0.21\%$]	&	3.017[$-0.07\%$]	&	(2.974)[$+0.37\%$]	&	\gb{(2.408)}		&	2.065[$-0.48\%$]	&	2.134[$-0.09\%$]	&	\gb{(2.383)}		&	(2.640)[$-0.86\%$]	\\
-	RPA@{\GOWO}@HF	&	1.382[$-1.43\%$]	&	2.997[$-0.73\%$]	&	(2.965)[$+0.07\%$]	&	\gb{(2.389)}		&	2.043[$-1.54\%$]	&	2.132[$-0.19\%$]	&	2.367[$-0.96\%$]		&	(2.571)[$-3.45\%$]	\\
-	RPAx@HF			&	1.394[$-0.57\%$]	&	3.011[$-0.26\%$]	&	2.944[$-0.64\%$]	&	2.391[$-0.50\%$]	&	2.041[$-1.64\%$]	&	2.104[$-1.50\%$]	&	2.366[$-1.00\%$]		&	2.565[$-3.68\%$]			\\
-	RPA@HF			&	1.386[$-1.14\%$]	&	2.994[$-0.83\%$]	&	2.946[$-0.57\%$]	&	2.382[$-0.87\%$]	&	2.042[$-1.59\%$]	&	2.103[$-1.54\%$]	&	2.364[$-1.09\%$]		&	2.573[$-3.38\%$]		\\
+	BSE@{\GOWO}@HF	&	1.399[$-0.21\%$]	&	3.017[$-0.07\%$]	&	(2.974)[$+0.37\%$]	&	\gb{(2.408)}		&	2.065[$-0.48\%$]	&	2.134[$-0.09\%$]	&	2.383[$-0.29\%$]	&	(2.640)[$-0.86\%$]	\\
+	RPA@{\GOWO}@HF	&	1.382[$-1.43\%$]	&	2.997[$-0.73\%$]	&	(2.965)[$+0.07\%$]	&	\gb{(2.389)}		&	2.043[$-1.54\%$]	&	2.132[$-0.19\%$]	&	2.367[$-0.96\%$]	&	(2.571)[$-3.45\%$]	\\
+	RPAx@HF			&	1.394[$-0.57\%$]	&	3.011[$-0.26\%$]	&	2.944[$-0.64\%$]	&	2.391[$-0.50\%$]	&	2.041[$-1.64\%$]	&	2.104[$-1.50\%$]	&	2.366[$-1.00\%$]	&	2.565[$-3.68\%$]	\\
+	RPA@HF			&	1.386[$-1.14\%$]	&	2.994[$-0.83\%$]	&	2.946[$-0.57\%$]	&	2.382[$-0.87\%$]	&	2.042[$-1.59\%$]	&	2.103[$-1.54\%$]	&	2.364[$-1.09\%$]	&	2.573[$-3.38\%$]	\\
 \\
 \hline
 					&	\mc{8}{c}{Correlation energy $-\Ec$ (millihartree)}	\\
@@ -547,7 +547,7 @@ The error (in \%) compared to the reference CC3 values are reported in square br
 	CCSD			&	40.382[$+0.00\%$]	&	69.845[$-0.18\%$]	&	372.580[$-2.89\%$]	&	370.764[$-2.99\%$]	&	470.627[$-4.81\%$]	&	455.214[$-4.68\%$]	&	432.856[$-3.27\%$]	&	644.001[$-3.72\%$]	\\
 	CC2				&	33.259[$-17.64\%$]	&	57.289[$-18.13\%$]	&	376.712[$-1.82\%$]	&	356.909[$-6.61\%$]	&	488.017[$-1.29\%$]	&	465.492[$-2.53\%$]	&	427.285[$-4.51\%$]	&	654.878[$-2.09\%$]	\\
 	MP2				&	33.164[$-17.87\%$]	&	57.930[$-17.21\%$]	&	372.997[$-2.79\%$]	&	355.652[$-6.94\%$]	&	477.951[$-3.33\%$]	&	455.020[$-4.72\%$]	&	421.600[$-5.78\%$]	&	644.349[$-3.67\%$]	\\
-	BSE@{\GOWO}@HF	&	46.498[$+15.15\%$]	&	78.075[$+11.58\%$]	&	388.907[$+1.36\%$]	&	xxx.xxx[$+0.00\%$]	&	499.145[$+0.96\%$]	&	481.151[$+0.75\%$]	&	xxx.xxx[$+0.00\%$]	&	675.701[$+1.02\%$]	\\
+	BSE@{\GOWO}@HF	&	46.498[$+15.15\%$]	&	78.075[$+11.58\%$]	&	388.907[$+1.36\%$]	&	xxx.xxx[$+0.00\%$]	&	499.145[$+0.96\%$]	&	481.151[$+0.75\%$]	&	453.091[$+1.26\%$]	&	675.701[$+1.02\%$]	\\
 	RPA@{\GOWO}@HF	&	57.567[$+42.56\%$]	&	101.092[$+44.47\%$]	&	473.053[$+23.29\%$]	&	xxx.xxx[$+0.00\%$]	&	580.318[$+17.38\%$]	&	566.536[$+18.63\%$]	&	545.543[$+21.92\%$]	&	794.324[$+18.76\%$]	\\
 	RPAx@HF			&	37.886[$-6.18\%$]	&	65.203[$-6.82\%$]	&	343.604[$-10.45\%$]	&	344.249[$-9.93\%$]	&	427.170[$-13.60\%$]	&	416.315[$-12.83\%$]	&	399.060[$-10.82\%$]	&	586.090[$-12.38\%$]	\\
 	RPA@HF			&	57.332[$+41.98\%$]	&	100.164[$+43.15\%$]	&	465.905[$+21.43\%$]	&	442.675[$+15.83\%$]	&	569.384[$+15.17\%$]	&	555.857[$+16.39\%$]	&	537.685[$+20.16\%$]	&	781.323[$+16.81\%$]	\\
@@ -590,7 +590,7 @@ The conclusions drawn for the previous systems also apply to these molecules.
 In particular, as shown in Fig.~\ref{fig:PES-N2-CO-BF}, the performance of BSE@{\GOWO}@HF is outstanding with an error of the order of $1\%$ on the correlation energy.
 Importantly, it systematically outperforms both CC2 and CCSD.
 One can notice some irregularities in the PES of \ce{BF} with the cc-pVDZ et cc-pVTZ basis sets (see the {\SI}).
-The PES of \ce{N2} and \ce{CO} are smooth though, and yield accurate equilibrium bond lengths once again: at the BSE@{\GOWO}@HF/cc-pVQZ level of theory, we obtain $2.065$, \gb{$2.130$}, and \gb{$2.383$} bohr for \ce{N2}, \ce{CO}, and \ce{BF}, respectively, which has to be compared with the CC3/cc-pVQZ values of $2.075$, $2.136$ and $2.390$ bohr, respectively.
+The PES of \ce{N2} and \ce{CO} are smooth though, and yield accurate equilibrium bond lengths once again: at the BSE@{\GOWO}@HF/cc-pVQZ level of theory, we obtain $2.065$, $2.134$, and $2.383$ bohr for \ce{N2}, \ce{CO}, and \ce{BF}, respectively, which has to be compared with the CC3/cc-pVQZ values of $2.075$, $2.136$ and $2.390$ bohr, respectively.
 
 As a final example, we consider the \ce{F2} molecule, a notoriously difficult case to treat due to the weakness of its covalent bond (see Fig.~\ref{fig:PES-F2}), hence its relatively long equilibrium bond length ($2.663$ bohr at the CC3/cc-pVQZ level).
 Similarly to what is observed for \ce{LiF} and \ce{BF}, there are irregularities near the minimum of the {\GOWO}-based curves.

SI/BSE-PES-SI.tex

@@ -208,7 +208,7 @@ When irregularities appear in the PES, the values are reported in parenthesis an
 					&	cc-pVQZ		&	1.391	&	3.008		&	2.970		&	2.395		&	2.091		&	2.137		&	2.382		&	2.634	\\
 	BSE@{\GOWO}@HF	&	cc-pVDZ		&	1.437	&	3.042		&	3.000		&	2.454		&	2.107		&	2.153		&	2.407		&	(2.698)	\\
 					&	cc-pVTZ		&	1.404	&	3.023		&	(2.982)		&	2.410		&	2.068		&	2.116		&	(2.389)		&	(2.647)	\\
-					&	cc-pVQZ		&\rb{1.399}	&\rb{3.017}		&\rb{(2.974)}	&\gb{2.408}		&\rb{2.065}		&\rb{2.134}		&\gb{2.383}		&\rb{(2.640)}\\
+					&	cc-pVQZ		&\rb{1.399}	&\rb{3.017}		&\rb{(2.974)}	&\gb{2.408}		&\rb{2.065}		&\rb{2.134}		&\rb{2.383}		&\rb{(2.640)}\\
 	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&	3.019		&	2.994		&	2.436		&	2.083		&	2.144		&	2.403		&	(2.629)	\\
 					&	cc-pVTZ		&	1.388	&	2.988		&	(2.965)		&	2.408		&	2.055		&	2.114		&	(2.370)		&	(2.584)	\\
 					&	cc-pVQZ		&	1.382	&	2.997		&	(2.965)		&\gb{2.389}		&	2.043		&	2.132		&	2.367		&	(2.571)	\\