From 3ec9a2e6f4f3712b135e8c81c37be304b5d7096c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 15 Jun 2020 17:00:23 +0200 Subject: [PATCH] Fix f value for dinitrogen --- docs/examples/tbe.tex | 2 +- static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_TBE_CBS.dat | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/examples/tbe.tex b/docs/examples/tbe.tex index d212585a..26c65957 100644 --- a/docs/examples/tbe.tex +++ b/docs/examples/tbe.tex @@ -72,7 +72,7 @@ &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\ &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\ &$^1\Sigma_g^+ (\Ryd)$ & &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 \\ &$^1\Pi_u (\Ryd)$ & 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 \\ diff --git a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat index 871fc637..984fcb51 100644 --- a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat @@ -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 \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 \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 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 diff --git a/static/data/abs/dinitrogen_TBE_CBS.dat b/static/data/abs/dinitrogen_TBE_CBS.dat index 004a754d..ceada054 100644 --- a/static/data/abs/dinitrogen_TBE_CBS.dat +++ b/static/data/abs/dinitrogen_TBE_CBS.dat @@ -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 \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 \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 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