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Fix examples

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Mickaël Véril 2020-03-10 14:21:21 +01:00
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38
docs/example-tbe.tex
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@ -31,8 +31,8 @@
\begin{tabular}{llcccccc} \begin{tabular}{llcccccc}
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\ & & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\ & State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\
Acetaldehyde &$^1A''(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ &4.31 \\ Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ &4.31 \\
&$^3A''(\mathrm{V};n \rightarrow \pis)$ & &97.9& 3.97$^a$ & {\exCI}/AVDZ & AVQZ &3.98 \\ &$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$ & &97.9& 3.97$^a$ & {\exCI}/AVDZ & AVQZ &3.98 \\
Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &96.5& 7.10 & {\exCI}/AVTZ & dAV5Z &7.10 \\ Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &96.5& 7.10 & {\exCI}/AVTZ & dAV5Z &7.10 \\
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &93.3& 7.44 & & &7.44 \\ &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &93.3& 7.44 & & &7.44 \\
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.2& 5.53 & & &5.56 \\ &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.2& 5.53 & & &5.56 \\
@ -67,7 +67,7 @@
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\ &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\
&$^3B_1 (\Ryd;\pi \rightarrow 3s)$ & &98.0 &5.35 & & &5.40 \\ &$^3B_1 (\Ryd;\pi \rightarrow 3s)$ & &98.0 &5.35 & & &5.40 \\
&$^3A_1 (\Ryd;\pi \rightarrow 3p)$ & &98.5 &6.82 & & &6.72 \\ &$^3A_1 (\Ryd;\pi \rightarrow 3p)$ & &98.5 &6.82 & & &6.72 \\
&$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.4 &0.71 & & & 0.70 \\ &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.4 &0.71 & & & 0.70 \\
Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &92.6 &9.34 & {\exCI}/AVQZ&dAV5Z &9.33 \\ Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &92.6 &9.34 & {\exCI}/AVQZ&dAV5Z &9.33 \\
&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\ &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\ &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\
@ -98,13 +98,13 @@
&$^3B_2 (\Ryd;n \rightarrow 3p)$ & &97.4 &7.94 & & &7.96 \\ &$^3B_2 (\Ryd;n \rightarrow 3p)$ & &97.4 &7.94 & & &7.96 \\
&$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\ &$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\
&$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\ &$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\
&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\ &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\
Formamide &$^1A'' (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\ Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
&$^1A' (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\ &$^1A^\prime (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\
&$^1A' (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\ &$^1A^\prime (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\
&$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\ &$^1A^\prime (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\ &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 &5.81$^c$ & & &5.81 \\ &$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 &5.81$^c$ & & &5.81 \\
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\ Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\
Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ & &94.6 &6.18 & {\exCI}/AVQZ &dAV5Z &6.10 \\ Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ & &94.6 &6.18 & {\exCI}/AVQZ &dAV5Z &6.10 \\
&$^1B_1 (\Ryd;n \rightarrow 4s)$ & 0.063 &94.3 &6.24 & & &6.29 \\ &$^1B_1 (\Ryd;n \rightarrow 4s)$ & 0.063 &94.3 &6.24 & & &6.29 \\
@ -117,15 +117,15 @@
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &5.61 & & &5.60 \\ &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &5.61 & & &5.60 \\
&$^3B_1 (\Ryd;n \rightarrow 3s)$ & &98.1 &5.79 & & &5.85 \\ &$^3B_1 (\Ryd;n \rightarrow 3s)$ & &98.1 &5.79 & & &5.85 \\
&$^3A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.12 & & &7.14 \\ &$^3A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.12 & & &7.14 \\
&$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.9 &1.00 & & &1.00 \\ &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.9 &1.00 & & &1.00 \\
Methanimine &$^1A''(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\ Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\
&$^3A'' (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\ &$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\
Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\ Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\
&$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &\emph{4.72} & {\exCI}/AVTZ & AVQZ & \emph{4.69} \\ &$^1A^\prime (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &\emph{4.72} & {\exCI}/AVTZ & AVQZ & \emph{4.69} \\
&$^1A' (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\ &$^1A^\prime (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\ &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\ &$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\
&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7&1.67$^a$ &{\exCI}/AVDZ & AVQZ &1.66 \\ &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7&1.67$^a$ &{\exCI}/AVDZ & AVQZ &1.66 \\
Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^a$ & {\exCI}/AVDZ & AVQZ &7.12 \\ Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^a$ & {\exCI}/AVDZ & AVQZ &7.12 \\
& $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\ & $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ & &89.3 &2.22 & {\exCI}/AVTZ & dAVQZ &2.20 \\ Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ & &89.3 &2.22 & {\exCI}/AVTZ & dAVQZ &2.20 \\

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docs/other-examples/FCI-SI.tex
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&$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\ &$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\ &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\
Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\ Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\
&$^1A' (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\ &$^1A^\prime (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\
&$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\ &$^1A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\
&$^1A' (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\ &$^1A^\prime (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\ &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\
&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\ &$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\ Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\
Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\ Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\
&$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\ &$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\
@ -91,10 +91,10 @@
Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\ Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\
&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\ &$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\
Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\ Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\
&$^1A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\ &$^1A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\
&$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\ &$^1A^\prime (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\ &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\
&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\ &$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\ &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\
Streptocyanine-C1 &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\ Streptocyanine-C1 &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\
& $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\ & $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\