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Fix f value for dinitrogen

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This commit is contained in:
Mickaël Véril 2020-06-15 17:00:23 +02:00
parent 9148783e13
commit 3ec9a2e6f4
3 changed files with 3 additions and 3 deletions
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2
docs/examples/tbe.tex
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@ -72,7 +72,7 @@
&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &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 \\
&$^1\Sigma_g^+ (\Ryd)$ & &92.2 &12.98 & & &12.30 \\ &$^1\Sigma_g^+ (\Ryd)$ & &92.2 &12.98 & & &12.30 \\
&$^1\Pi_u (\Ryd)$ & 0.229 &82.9 &13.03 & {\exCI}/AVTZ&dAV5Z &12.73 \\ &$^1\Pi_u (\Ryd)$ & 0.458 &82.9 &13.03 & {\exCI}/AVTZ&dAV5Z &12.73 \\
&$^1\Sigma_u^+ (\Ryd)$ & 0.296 &92.8 &13.09 & & &12.95 \\ &$^1\Sigma_u^+ (\Ryd)$ & 0.296 &92.8 &13.09 & & &12.95 \\
&$^1\Pi_u (\Ryd)$ & 0.000 &87.4 &13.46 & & &13.27 \\ &$^1\Pi_u (\Ryd)$ & 0.000 &87.4 &13.46 & & &13.27 \\
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.3 &7.70 & {\exCI}/AVQZ&dAV5Z &7.74 \\ &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.3 &7.70 & {\exCI}/AVQZ&dAV5Z &7.74 \\

2
static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
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@ -12,7 +12,7 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false

2
static/data/abs/dinitrogen_TBE_CBS.dat
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@ -12,7 +12,7 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false