From 1c680f819ca0ee4fc36cb6daa73fa8edf94d24a2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 17 Feb 2020 12:42:25 +0100 Subject: [PATCH 01/30] Fix state number --- static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- .../abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_TBE_CBS.dat | 2 +- .../data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_TBE_CBS.dat | 2 +- 37 files changed, 42 insertions(+), 42 deletions(-) diff --git a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat index e48251be..e0f40248 100644 --- a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index c8b16658..2563b6ae 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index 2d7e135a..918cf86b 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index 4bd2de87..818bbba8 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index 2158248a..9d747019 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index af93045a..388aa53e 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 3eef389f..68f1525d 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat index f42beb6e..2dceb21a 100644 --- a/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index eab27a54..01c25c73 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.00 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index 8fb235cd..f7b130d6 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index 87a2b536..96cb1bb6 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat index 9eff854f..0ef19317 100644 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat index 1c8d9e49..045cd48a 100644 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat index ab0a4b4e..28b242b6 100644 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat index 1a1b89a2..6ed17b1f 100644 --- a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat index 2f2a1172..db994a6b 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat @@ -13,4 +13,4 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat index 0fe3e19c..5510c395 100644 --- a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat index ed822b6a..b94b5940 100644 --- a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat index c5cff3a6..1a8778dd 100644 --- a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat index 0c11edc1..61316345 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat index bcbbde87..16b6c7b4 100644 --- a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat index 271cae1b..75820c00 100644 --- a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 7804bed8..d5ebd8c0 100644 --- a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 159eb27a..f38b63e9 100644 --- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,14 +10,14 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index a0950c69..928b4b9d 100644 --- a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 78742e3e..2969c672 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat index aa6aa8e1..9662d582 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat index 37347488..80f228ca 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ.dat b/static/data/abs/water_CC2_aug-cc-pVTZ.dat index 8a6489b9..d2f660d6 100644 --- a/static/data/abs/water_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat index fdb283a2..42c5dd72 100644 --- a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false diff --git a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat index 9e573d8b..4ad18f9d 100644 --- a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false diff --git a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat index 2d55e771..d18cd87e 100644 --- a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat index 6820db8d..2094a051 100644 --- a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false diff --git a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat index 831c0994..79ca7e8f 100644 --- a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat index c365071e..228f1fb5 100644 --- a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat index f15feea0..38c6d4f6 100644 --- a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_TBE_CBS.dat b/static/data/abs/water_TBE_CBS.dat index c804b1eb..f6bd3b14 100644 --- a/static/data/abs/water_TBE_CBS.dat +++ b/static/data/abs/water_TBE_CBS.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false From 5fd4ad54c58d8f27f7e7e2ac2ccc833bed93630a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 17 Feb 2020 13:25:15 +0100 Subject: [PATCH 02/30] Use LaTeX standard for \prime --- static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat | 4 ++-- static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_TBE_CBS.dat | 4 ++-- static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_exp.dat | 4 ++-- static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 12 ++++++------ static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 12 ++++++------ static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 12 ++++++------ static/data/abs/formamide_CC3_aug-cc-pVDZ.dat | 12 ++++++------ static/data/abs/formamide_CC3_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat | 12 ++++++------ static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++------ .../data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/formamide_TBE_CBS.dat | 12 ++++++------ static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat | 10 +++++----- static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/formamide_exp.dat | 12 ++++++------ static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat | 4 ++-- .../data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat | 4 ++-- .../data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- .../data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_TBE(FC).dat | 12 ------------ static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/methanimine_TBE_CBS.dat | 4 ++-- static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 10 +++++----- static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 10 +++++----- .../data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 10 +++++----- .../data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 10 +++++----- .../abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 10 +++++----- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat | 10 +++++----- static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat | 10 +++++----- .../data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 10 +++++----- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 8 ++++---- .../abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 8 ++++---- .../abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/nitrosomethane_TBE(FC).dat | 10 +++++----- .../data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 10 +++++----- static/data/abs/nitrosomethane_TBE_CBS.dat | 10 +++++----- static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 10 +++++----- static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 10 +++++----- static/data/abs/nitrosomethane_exp.dat | 2 +- static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_TBE(FC).dat | 2 +- .../data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_TBE_CBS.dat | 2 +- static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE(FC).dat | 2 +- .../data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE_CBS.dat | 2 +- static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_TBE(FC).dat | 2 +- static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_TBE_CBS.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- .../data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_TBE(FC).dat | 2 +- .../data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_TBE_CBS.dat | 2 +- .../data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 2 +- .../data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 2 +- 199 files changed, 428 insertions(+), 440 deletions(-) delete mode 100644 static/data/abs/methanimine_TBE(FC).dat diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index d489a402..86882ecb 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 8f185ca0..0f970da8 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index 02486675..3c143c91 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 36f6cf63..5b44ab2a 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 281ee4b3..a328fe32 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index ff711931..d0d9af62 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 40206c29..4b25fdc8 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index 777d8ba3..327b2b71 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index 7d5339b6..ee084e5d 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index e8c91d50..24eac7f7 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 1a6f42f8..927c46a6 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index 1cd64d29..6bf12a81 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index f99d1d6a..dc2e97b7 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index fe7b4807..3742696b 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index 788ba211..45667468 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 1bae63ef..191bdd86 100644 --- a/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index b332c8b7..a3338858 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index eb21c612..ca68a4eb 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat index 257d0555..08ce115d 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 657165cc..b1c015d8 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE_CBS.dat index 83b94082..28abab5f 100644 --- a/static/data/abs/acetaldehyde_TBE_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat index 3a5e858c..64b70496 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat index dcd3ae27..fe1e2d0e 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index 178bd8ac..01a7c1b3 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 5556dc1e..06a61dc9 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index af13fe4e..ff0507f7 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index f5c52643..48e27bef 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index d6d4d389..ab3f93bf 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 706eff53..954348f3 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.78 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index 9e8d6d0a..78ab2354 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index 8c077e10..b0dd85da 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.79 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index a207c2b7..52db46fc 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index 6667a399..bf4ba940 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index b5abb95e..b8ee301e 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 997fc5e5..7c3f9d35 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 3c5fc01d..5d50fda4 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.64 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.29 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index 2fda596f..6b8abbb9 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.38 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index a2e98180..cd21abe7 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index b91c9108..d125403c 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat index 84ff447f..4dab7dd1 100644 --- a/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index fdb1db10..63d8bd57 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index 7d4a756a..f752ee04 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index c7db002b..30f7ae57 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat index 4ad0ac7d..3787c358 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true - 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true - 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index ca54e372..7a6f20b5 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.64 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat index 444269ca..db8db2aa 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.4 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index 4fc0a094..ca2f88e0 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.8 _ _ false - 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.35 _ _ true - 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.73 _ _ true - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index 62c47151..77c13703 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index 2be295e6..44cfb123 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 3c174031..388f5b68 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index 70f7e90c..424b4005 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index fd8b237a..56adc9ef 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index 4ffc49ab..c9bbf403 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 6691b67d..9f9b4111 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index 54257724..0d7e33e2 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index adecc0b6..a98c9e88 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 7a318fe2..3e06d3e5 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index 88a3ddd5..4ad06bd5 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index e19f4a34..6e77bb86 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index b6d14452..dc8a0e48 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index ccd0dd8b..80eddc7b 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index 126f99ee..998a90af 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index 139b3bed..cb8df4d4 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index 025193e0..ff39e433 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index f56a811a..c5865f0b 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index 169263c7..a41d1d61 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index 0d0e373c..58b2e3a5 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat index caa3a2f8..817721d6 100644 --- a/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index b20e3283..625cf769 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 18fc71b5..85ccba1d 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_TBE(FC).dat b/static/data/abs/methanimine_TBE(FC).dat deleted file mode 100644 index 0734ad65..00000000 --- a/static/data/abs/methanimine_TBE(FC).dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat index fbc3cd74..d8432383 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE_CBS.dat index 776432d8..f679cffc 100644 --- a/static/data/abs/methanimine_TBE_CBS.dat +++ b/static/data/abs/methanimine_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false - 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat index 5d81edbb..cb096287 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat index c61fc6d8..ceff945c 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 632b8271..1ff163b7 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index b9a4acba..00849ab7 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 7d8109d9..93dc86fa 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 14968a7f..58053821 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 0d693076..cc125e26 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.35 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index c5e9f744..69bea080 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index f212a17d..f534d13e 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index 3d717322..8ea93eee 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.2 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 44c7ebdf..983a4fcc 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 29f38f3b..88cd0b7f 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index fec22209..9cc6818b 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 71e98ecb..677700ea 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 370716c2..44f76b4e 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.30 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 5a38f9f7..d9a8470f 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index df8f128d..a7ea1961 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat index 56c3c138..00b982fc 100644 --- a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index 6e4a06a0..f56edadd 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 77974abc..ee066f4b 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC).dat b/static/data/abs/nitrosomethane_TBE(FC).dat index 7208ca52..3008d1f6 100644 --- a/static/data/abs/nitrosomethane_TBE(FC).dat +++ b/static/data/abs/nitrosomethane_TBE(FC).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 02189c13..2ec95391 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE_CBS.dat index e0430d1b..6f1b9232 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false - 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true - 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false - 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 5c95b2c5..0da30248 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.99 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 3621b582..b6d82ccf 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false - 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.6 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.6 _ _ false diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index eb2fe2a1..5c45b335 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 7589eb70..49cad4f6 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index f17bf9c4..54818edd 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index 817a4cc3..33591ae6 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index 4c3caaab..e9656ac3 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 32926a4b..4cc0997e 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index 1bdc3808..a64b7a9c 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index e5459d4f..89a5af86 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 16675e5d..384c6a29 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index 45037a48..24bc9f0d 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index 4bcc8527..67b1b13f 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 3246b59d..644d520d 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 89df3cdf..9579b557 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index 50ae2358..65ae3d24 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index c9ead6c0..80785ea0 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index 55f8a809..f645ff8f 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 56c818cc..af16092c 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat index a559a9a6..193dcc56 100644 --- a/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index bf4b2ad2..09c95911 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index d619d1fe..4378bd75 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE(FC).dat b/static/data/fluo/diazomethane_TBE(FC).dat index f79b6b2d..d87610db 100644 --- a/static/data/fluo/diazomethane_TBE(FC).dat +++ b/static/data/fluo/diazomethane_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 1e7db9e7..a9aed562 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE_CBS.dat index b4eb3e3a..631315c3 100644 --- a/static/data/fluo/diazomethane_TBE_CBS.dat +++ b/static/data/fluo/diazomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat index f99baa25..39acc710 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat index a54ea048..92d861c4 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 0b859868..ae95606b 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index dcb80a48..f2edf9c5 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index f765c6fa..94860920 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index d1341970..347bdd93 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 235dc9a8..c01954ed 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 85ce1533..c8b9f5ea 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 352b88fa..1c70d734 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 4c7f1717..581152fa 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index e9343aa0..81e1114a 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 5c9abae6..58562b36 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 2eb7a9af..26beb93c 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index ab2943af..2aa08a96 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 30ac4e19..add7f698 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 5168a028..9c848417 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 3edc061c..64841bbe 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 7b431769..388192fe 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index a5a74ab9..78b67a1f 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 97061d45..94333990 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 563f75d5..9446bc88 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index ea9beac7..9435d0a7 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index d8bcc1b8..1576fe8e 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat index 429fb211..4673fb6e 100644 --- a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index b88e863f..8027ec43 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e64bdb43..709d9912 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat index c69f0aab..706256af 100644 --- a/static/data/fluo/formaldehyde_TBE(FC).dat +++ b/static/data/fluo/formaldehyde_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 3cf8ba2e..cbf1c34b 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index 3bc70ffb..d68b6885 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index 558d3d51..d9b4e326 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index 863c40a3..f3ffec6f 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index 628555a2..fa8469c0 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index 618de989..87d07157 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index 5fe375b0..a54698fe 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index 2cba0023..c4c81590 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index 56de4f29..e24c94c9 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 78f61372..fd0d5f27 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index b1d4f4e6..8324445d 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 7ab6fd67..df2ae8ea 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index 307261c4..c17322db 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index d6335641..fb4c78e2 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 5be9ab9f..6b6c0ac1 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 63ffb693..99bca1ec 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index ae13d6b1..b65667a0 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index d0832c5d..e970964e 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index dd5534e2..28f9fcaf 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index a03f68b0..e7018ab0 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat index c0eae1ca..e1173db9 100644 --- a/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 4bd8c446..2b621aca 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 3ff0daa0..b08ceeeb 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE(FC).dat b/static/data/fluo/ketene_TBE(FC).dat index c11c3f56..40796d51 100644 --- a/static/data/fluo/ketene_TBE(FC).dat +++ b/static/data/fluo/ketene_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat index 796275b1..1dc0c683 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE_CBS.dat index d9de53de..8abd168e 100644 --- a/static/data/fluo/ketene_TBE_CBS.dat +++ b/static/data/fluo/ketene_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat index 3550f752..ed3e2d0b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index b8004c89..3c73e69b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 5a882b69..4f747427 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 84294200..e69dd962 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index 24d375dd..c3089276 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 843a4771..02341461 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 5ccd943c..15a0e6ec 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 29d9858b..e400d43d 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index a08c1d46..dbd2d73f 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 1050db76..f10953fb 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index e65c945e..9659f43d 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index ec9f9ce5..c2d281bb 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index c2a030d9..faea4207 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 945a697e..7e46a3fc 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index cd9bae3b..5824541c 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 3c4bfa12..cb41dca3 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index b9e960f1..9750c8dd 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat index d4600586..d58a3c66 100644 --- a/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index b0bb7269..bfe6ee0d 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 73e74106..c297b53e 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC).dat b/static/data/fluo/nitrosomethane_TBE(FC).dat index e3b19ffb..28169b3c 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC).dat +++ b/static/data/fluo/nitrosomethane_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 7937e2d6..ad9f6d8b 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE_CBS.dat index b6380eae..6876e7cc 100644 --- a/static/data/fluo/nitrosomethane_TBE_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 839ae3c7..dfd0187e 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat index f9f82d1c..1350f717 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false From cff3119df54a0c515ba193729319ee9360541dab Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 17 Feb 2020 15:18:08 +0100 Subject: [PATCH 03/30] Fix bug in data.py --- tools/lib/data.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index 89be4cec..278ebec1 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -49,18 +49,22 @@ class dataFileBase(object): st=str(mathsoup) m=re.match(r"^\^(?P\d)(?P[^\s\[(]*)\s*(?:\[(?:\\mathrm{)?(?P\w)(?:})\])?\s*\((?P[^\)]*)\)",st) seq=m.group("multiplicity","symm") + mul=int(m.group("multiplicity")) + symm=m.group("symm") spgrp=m.group("special") if spgrp is not None and spgrp=="F": trsp=dataType.FLUO else: trsp=default tygrp=m.group("type") - tmplst.append((*seq,trsp,tygrp)) + tmplst.append((mul,symm,trsp,tygrp)) lst=[] for index,item in enumerate(tmplst): - unformfirststate=(str(firstState.multiplicity),firstState.symetry) - count=([unformfirststate]+tmplst[:index+1]).count(item) - lst.append((state(count,int(item[0]),item[1]),item[2],item[3])) + unformfirststate=(firstState.multiplicity,firstState.symetry) + countlst=[unformfirststate]+[(it[0],it[1]) for it in tmplst[:index+1]] + countitem=(item[0],item[1]) + count=countlst.count(countitem) + lst.append((state(count,item[0],item[1]),item[2],item[3])) return lst @staticmethod From c657307b2a673f313f2ba59a711322dc4a2eb402 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 19 Feb 2020 11:47:58 +0100 Subject: [PATCH 04/30] Add debug flag instead of DEBUG variable --- tools/datafileBuilder.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tools/datafileBuilder.py b/tools/datafileBuilder.py index 449e355e..1c8340ac 100755 --- a/tools/datafileBuilder.py +++ b/tools/datafileBuilder.py @@ -9,11 +9,12 @@ from lib.Format import Format from TexSoup import TexSoup from lib.data import dataFileBase,dataType import argparse -DEBUG=True parser = argparse.ArgumentParser() parser.add_argument('--file', type=argparse.FileType('r')) parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)]) parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name) +parser.add_argument('--debug', action='store_true', help='Debug mode' +) args = parser.parse_args() print(args) lines=args.file.readlines() @@ -22,7 +23,7 @@ commands=[LaTeX.newCommand(cmd) for cmd in soup.find_all("newcommand")] dat=LaTeX.tabularToData(soup.tabular,commands) scriptpath=Path(sys.argv[0]).resolve() datapath=scriptpath.parents[1]/"static"/"data" -if DEBUG: +if args.debug: datapath=datapath/"test" if not datapath.exists(): datapath.mkdir() From 65519a92b96c66a6d6bb116450242b3f22eb44b6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 19 Feb 2020 17:13:04 +0100 Subject: [PATCH 05/30] Add example from FCI-SI --- docs/other-examples/FCI-SI.tex | 114 +++++++++++++++++++++++++++++++++ 1 file changed, 114 insertions(+) create mode 100644 docs/other-examples/FCI-SI.tex diff --git a/docs/other-examples/FCI-SI.tex b/docs/other-examples/FCI-SI.tex new file mode 100644 index 00000000..34b67d71 --- /dev/null +++ b/docs/other-examples/FCI-SI.tex @@ -0,0 +1,114 @@ +\begin{tabular} + & \multicolumn{14}{c}{aug-cc-pVTZ}\\ + Compound & State & TBE(FC) & CIS(D) & CIS(D∞) & CC2 & STEOM-CCSD & CCSD & CCSDR(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\ + Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &4.31 &4.36 &4.24 &4.41 &4.25 &4.36 &4.31 &4.32 &4.31 &4.29 & &4.24 &4.29 \\ + &$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &3.97 &3.96 &3.83 &3.98 &3.95 &3.95 & & &3.95 &3.94 & &3.83 &3.89 \\ + Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.10 & 7.28 &7.24 &7.26 &7.08 &7.15 &7.09 &7.09 &7.09 &7.09 &7.09$^a$&7.24 &6.72 \\ + &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.44 & 7.62 &7.56 &7.59 &7.42 &7.48 &7.43 &7.42 &7.42 &7.43 &7.43$^a$&7.56 &7.06 \\ + &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.53 & 5.79 &5.75 &5.76 &5.20 &5.45 & & &5.50 &5.51 &5.52$^a$&5.75 &5.24 \\ + &$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.40 & 6.62 &6.57 &6.60 &6.13 &6.41 & & &6.40 &6.39 &6.39$^a$&6.57 &6.06 \\ + &$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.08 & 7.31 &7.27 &7.29 &6.84 &7.12 & & &7.07 &7.08$^b$&7.08$^c$&7.27 &6.72 \\ + &$^1A_u [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.64 & 3.85 &3.78 &3.94 &3.65 &3.70 &3.66 &3.64 &3.64 &3.66 &3.64$^a$&3.78 &2.85 \\ + &$^1A_2 [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.85 & 4.06 &3.99 &4.11 &3.85 &3.92 &3.85 &3.84 &3.84 &3.86 &3.85$^a$&3.99 &3.08 \\ + Ammonia &$^1A_2 (\mathrm{R};n \rightarrow 3s)$ &6.59 &6.37 &6.40 &6.39 &6.55 &6.60 &6.57 &6.58 &6.57 &6.57 &6.59 &6.40 &6.63 \\ + &$^1E (\mathrm{R};n \rightarrow 3p)$ &8.16 &7.86 &7.87 &7.85 &8.14 &8.15 &8.15 &8.15 &8.15 &8.14 &8.16 &7.87 &8.21 \\ + &$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &9.33 &9.04 &9.05 &9.05 &9.33 &9.33 &9.32 &9.32 &9.32 &9.31 &9.34$^a$&9.05 &9.38 \\ + &$^1A_2 (\mathrm{R};n \rightarrow 4s)$ &9.96 &9.59 &9.67 &9.65 &9.98 &9.95 &9.94 &9.95 &9.95 &9.94 &9.96$^a$&9.67 &10.00 \\ + &$^3A_2 (\mathrm{R};n \rightarrow 3s)$ &6.31 &6.18 &6.16 &6.14 &6.31 &6.30 & & &6.29 &6.29 &6.30 &6.16 &6.31 \\ + Carbon monoxyde &$^1\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 8.49 &8.78 &8.69 &8.64 &8.55 &8.59 &8.52 &8.51 &8.49 &8.49 &8.48 &8.69 &8.24 \\ + &$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.92 &10.13 &10.03 &10.30 &9.90 &9.99 &9.98 &9.98 &9.99 &9.94 &9.93 &10.03 &9.73 \\ + &$^1\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.06 &10.41 &10.30 &10.60 &10.07 &10.12 &10.12 &10.11 &10.12 &10.08 &10.07 &10.30 &9.82 \\ + &$^1\Sigma^+ (\mathrm{R})$ &10.95 &11.48 &11.32 &11.11 &11.14 &11.22 &10.99 &11.02 &10.94 &10.99 &10.96 &11.32 &10.79 \\ + &$^1\Sigma^+ (\mathrm{R})$ &11.52 &11.71 &11.83 &11.63 &11.75 &11.75 &11.53 &11.55 &11.49 &11.54 &11.52 &11.83 &11.33 \\ + &$^1\Pi (\mathrm{R})$ &11.72 &12.06 &12.03 &11.83 &12.00 &11.96 &11.73 &11.76 &11.69 &11.74 &11.72 &12.03 &11.56 \\ + &$^3\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 6.28 &6.51 &6.45 &6.42 &6.32 &6.36 & & &6.30 &6.30 &6.28 &6.45 &5.97 \\ + &$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ & 8.45 &8.63 &8.54 &8.72 &8.37 &8.34 & & &8.45 &8.42 &8.44 &8.54 &8.21 \\ + &$^3\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.27 &9.44 &9.33 &9.56 &9.21 &9.23 & & &9.30 &9.26 &9.26 &9.33 &9.03 \\ + &$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.80 &10.10 &10.01 &10.27 &9.83 &9.81 & & &9.82 & & &10.01 &9.53 \\ + &$^3\Sigma^+ (\mathrm{R})$ & 10.47 &10.98 &10.83 &10.60 &10.73 &10.71 & & &10.45 &10.50 &10.48 &10.83 &10.29 \\ + Cyclopropene &$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.68 &6.90 &6.75 &6.73 & &6.76 &6.68 &6.70 &6.68 &6.68 & &6.75 &6.56 \\ + &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.79 &6.90 &6.86 &6.78 &6.94 &6.86 &6.73 &6.76 &6.73 &6.75 & &6.86 &6.56 \\ + &$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.38 &4.55 &4.45 &4.46 &4.36 &4.30 & & &4.34 &4.35$^b$& &4.45 &4.09 \\ + &$^3B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.45 &6.49 &6.45 &6.44 &6.57 &6.46 & & &6.40 &6.40$^b$& &6.45 &6.26 \\ + Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.14 &3.55 &3.34 &3.37 &3.20 &3.19 &3.12 &3.10 &3.07 &3.07 & &3.34 &2.74 \\ + &$^1B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.54 &5.65 &5.63 &5.53 &5.57 &5.57 &5.48 &5.47 &5.45 &5.48 & &5.63 &5.23 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.90 &6.03 &5.97 &6.00 &5.75 &5.94 &5.87 &5.86 &5.84 &5.86 & &5.97 &5.48 \\ + &$^3A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &2.79 &3.21 &3.00 &3.08 &2.85 &3.19 & & &2.83 &2.82 & &3.01 &2.44 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.05 &4.28 &4.20 &4.25 &3.91 &3.95 & & &4.03 &4.02 & &4.20 &3.64 \\ + &$^3B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.35 &5.53 &5.50 &5.53 &5.43 &5.42 & & &5.31 &5.34 & &5.50 &5.08 \\ + &$^3A_1 (\mathrm{R};\pi \rightarrow 3p)$ &6.82 &7.37 &7.09 &7.04 & &6.85 & & &6.80 &6.80$^b$& &7.09 &6.36 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &0.71 &1.06 &0.80 &0.90 &0.88 &0.81 &0.73 &0.70 &0.68 &0.67 & &0.81 &0.24 \\ + Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &9.34 &9.66 &9.48 &9.44 &9.37 &9.41 &9.36 &9.35 &9.34 &9.33 &9.32 &9.48 &9.16 \\ + &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.88 &10.31 &10.26 &10.32 &10.09 &10.00 &9.90 &9.89 &9.88 &9.89 &9.88 &10.26 &9.33 \\ + &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.29 &10.85 &10.79 &10.86 &10.56 &10.44 &10.33 &10.31 &10.29 &10.30 &10.29$^a$&10.79 &9.74 \\ + &$^1\Sigma_g^+ (\mathrm{R})$ &12.98 &13.67 &12.99 &12.83 &13.13 &13.15 &13.04 &13.06 &13.01 &13.00 &12.97 &12.99 &13.01 \\ + &$^1\Pi_u (\mathrm{R})$ &13.03 &13.64 &13.33 &13.15 &13.43 &13.43 &13.28 &13.27 &13.22 &13.14 &13.09 &13.32 &12.98 \\ + &$^1\Sigma_u^+ (\mathrm{R})$ &13.09 &13.75 &13.07 &12.89 &13.22 &13.26 &13.14 &13.16 &13.12 &13.12 &13.09 &13.07 &13.09 \\ + &$^1\Pi_u (\mathrm{R})$ &13.46 &14.52 &13.99 &13.96 &13.73 &13.67 &13.52 & &13.49 &13.45 &13.42 &14.00 &13.40 \\ + &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.70 &8.20 &8.15 &8.19 &7.70 &7.66 & & &7.68 &7.69 &7.70 &8.15 &7.25 \\ + &$^3\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &8.01 &8.33 &8.20 &8.19 &8.16 &8.09 & & &8.04 &8.03 &8.02 &8.20 &7.77 \\ + &$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &8.87 &9.30 &9.25 &9.30 &8.94 &8.91 & & &8.87 &8.87 &8.87 &9.25 &8.36 \\ + &$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.66 &10.29 &10.23 &10.29 &9.90 &9.83 & & &9.68 &9.68 &9.66 &10.23 &9.14 \\ + Ethylene &$^1B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.39 &7.35 &7.34 &7.29 &7.42 &7.42 &7.35 &7.36 &7.35 &7.37 &7.38$^a$&7.34 &7.17 \\ + &$^1B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.93 &7.95 &7.92 &7.92 & &8.02 &7.89 &7.92 &7.91 &7.92 &7.91$^a$&7.91 &7.69 \\ + &$^1B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &8.08 &8.01 &7.99 &7.95 &8.10 &8.08 &8.02 &8.03 &8.03 &8.04 &8.05$^a$&7.99 &7.84 \\ + &$^3B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.54 &4.62 &4.59 &4.59 &4.36 &4.46 & & &4.53 &4.53 &4.53$^a$&4.59 &4.28 \\ + &$^3B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.23 &7.26 &7.23 &7.19 &7.31 &7.29 & & &7.24 &7.25 &7.25$^a$&7.23 &7.05 \\ + &$^3B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &7.98 &7.97 &7.95 &7.91 &8.08 &8.03 & & &7.98 &7.99 &7.99$^a$&7.95 &7.80 \\ + Formaldehyde &$^1A_2 (\mathrm{V}; n \rightarrow \pi^\star)$ &3.98 &4.04 &3.92 &4.07 &3.91 &4.01 &3.97 &3.98 &3.97 &3.95 &3.96$^a$&3.92 &3.90 \\ + &$^1B_2 (\mathrm{R};n \rightarrow 3s)$ &7.23 &6.64 &6.50 &6.56 &7.19 &7.23 &7.18 &7.21 &7.18 &7.16 &7.21$^a$&6.50 &7.62 \\ + &$^1B_2 (\mathrm{R};n \rightarrow 3p)$ &8.13 &7.56 &7.53 &7.57 &8.05 &8.12 &8.08 &8.11 &8.07 &8.07 &8.11$^a$&7.53 &8.45 \\ + &$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &8.23 &8.16 &7.47 &7.52 &8.18 &8.21 &8.17 &8.21 &8.18 &8.16 &8.21$^a$&7.47 &8.61 \\ + &$^1A_2 (\mathrm{R};n \rightarrow 3p)$ &8.67 &8.04 &7.99 &8.04 &8.68 &8.65 &8.63 &8.66 &8.64 &8.61 &8.66$^a$&7.99 &9.02 \\ + &$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &9.22 &9.38 &9.17 &9.32 &9.08 &9.28 &9.20 &9.20 &9.19 &9.17 &9.18$^a$&9.17 &9.17 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.43 &9.08 &9.46 &9.54 & &9.67 &9.51 &9.51 &9.48 &9.49 &9.44$^a$&9.46 &9.05 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.58 &3.58 &3.46 &3.59 &3.54 &3.56 & & &3.57 &3.56 &3.57$^a$&3.46 &3.48 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.06 &6.27 &6.20 &6.30 &5.89 &5.97 & & &6.05 &6.05 &6.06$^a$&6.20 &5.71 \\ + &$^3B_2 (\mathrm{R};n \rightarrow 3s)$ &7.06 &6.66 &6.39 &6.44 &7.07 &7.08 & & &7.03 &7.02 &7.07$^a$&6.39 &7.44 \\ + &$^3B_2 (\mathrm{R};n \rightarrow 3p)$ &7.94 &7.52 &7.41 &7.45 &7.98 &7.94 & & &7.92 &7.90 &7.94$^a$&7.41 &8.23 \\ + &$^3A_1 (\mathrm{R};n \rightarrow 3p)$ &8.10 &7.68 &7.40 &7.44 &8.15 &8.09 & & &8.08 &8.06 &8.11$^a$&7.40 &8.46 \\ + &$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &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 \\ + 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 \\ + &$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &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$^d$\\ + &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &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 \\ + 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 \\ + &$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &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 \\ + &$^3A_2 (\mathrm{R};n \rightarrow 4p)$ &5.81 &5.94 &5.91 &5.91 &5.96 &5.85 & & &5.82 &5.81 &5.81 &5.91 &5.67 \\ + &$^3B_1 (\mathrm{R};n \rightarrow 4s)$ &5.88 &5.99 &5.96 &5.94 &5.98 &5.92 & & &5.88 &5.88 &5.88 &5.96 &5.81 \\ + Ketene &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.86 &4.18 &4.11 &4.17 &3.84 &3.97 &3.92 &3.90 &3.88 &3.87 & &4.11 &3.67 \\ + &$^1B_1 (\mathrm{R};n \rightarrow 3s)$ &6.01 &6.09 &6.03 &5.94 &6.08 &6.09 &5.99 &5.99 &5.96 &5.99 & &6.03 &5.87 \\ + &$^1A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.18 &7.25 &7.18 &7.09 &7.29 &7.29 &7.19 &7.20 &7.16 &7.20 & &7.18 &7.07 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.77 &4.00 &3.92 &3.98 &3.82 &3.83 & & &3.78 &3.78 & &3.92 &3.56 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.61 &5.79 &5.67 &5.72 &5.53 &5.55 & & &5.61 &5.60 & &5.67 &5.39 \\ + &$^3B_1 (\mathrm{R};n \rightarrow 3s)$ &5.79 &5.94 &5.85 &5.77 &5.91 &5.89 & & &5.76 &5.80 & &5.85 &5.67 \\ + &$^3A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.12 &7.24 &7.15 &7.06 &7.32 &7.25 & & &7.12 &7.17 & &7.15 &7.03 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &1.00 &1.28 &1.20 &1.26 &1.03 &1.13 &1.06 &1.03 &1.00 &1.00 & &1.19 &0.67 \\ + 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 \\ + 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 \\ + &$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ &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 \\ + &$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &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 \\ + Streptocyanine &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &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 \\ + Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &2.22 &2.30 &2.24 &2.34 &2.17 &2.29 &2.22 &2.24 &2.23 &2.21 &2.22$^a$&2.24 &2.05 \\ + &$^1B_2 (\mathrm{R};n \rightarrow 4s)$ &5.96 &5.87 &5.80 &5.82 &5.92 &5.97 &5.90 &5.94 &5.91 &5.89 &5.91$^a$&5.80 &5.94 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.38 &6.65 &6.57 &6.71 &6.48 &6.63 &6.50 &6.51 &6.48 &6.47 &6.38$^a$&6.57 &5.98 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &1.94 &1.94 &1.86 &1.94 &1.91 &1.95 & & &1.94 &1.93 &1.93$^a$&1.86 &1.77 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 3.43 &3.49 &3.45 &3.48 &3.18 &3.28 & & &3.38 &3.38 &3.39$^a$&3.45 &3.07 \\ + &$^3B_2 (\mathrm{R};n \rightarrow 4s)$ &5.72 &5.78 &5.62 &5.64 &5.71 &5.76 & & &5.72 &5.71 &5.73$^a$&5.62 &5.71 \\ + &$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.95 &2.00 &1.92 &2.09 &1.92 &2.05 &1.97 &1.98 &1.97 &1.98 &1.96$^a$&1.92 &1.80 \\ + Water & $^1B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.62 &7.17 &7.18 &7.23 &7.56 &7.60 &7.60 &7.61 &7.65 &7.65 &7.62 &7.18 &7.84 \\ + & $^1A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.41 &8.92 &8.84 &8.89 &9.37 &9.36 &9.38 &9.38 &9.43 &9.42 &9.40 &8.84 &9.63 \\ + & $^1A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.99 &9.52 &9.52 &9.58 &9.92 &9.96 &9.96 &9.97 &10.00 &9.98 &9.98 &9.52 &10.22 \\ + & $^3B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.25 &6.92 &6.86 &6.91 &7.24 &7.20 & & &7.28 &7.28 &7.24 &6.86 &7.41 \\ + & $^3A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.24 &8.91 &8.72 &8.77 &9.21 &9.20 & & &9.26 &9.25 &9.23 &8.72 &9.43 \\ + & $^3A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.54 &9.30 &9.15 &9.20 &9.51 &9.49 & & &9.56 &9.54 &9.53 &9.15 &9.70 \\ + \end{tabular} \ No newline at end of file From c9bea63f511873c8de72869cb994b6bcc207e1e7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 19 Feb 2020 17:14:27 +0100 Subject: [PATCH 06/30] Replace formaldehyde --- .../abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- .../data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- .../abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 23 ------------------- .../formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 10 ++++---- .../abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_TBE_CBS.dat | 2 +- .../abs/formaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- .../abs/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_exp.dat | 2 +- .../fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../fluo/formaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat | 11 --------- .../fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE(FC).dat | 11 --------- .../fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE_CBS.dat | 2 +- .../fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- 57 files changed, 58 insertions(+), 103 deletions(-) delete mode 100644 static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/formaldehyde_TBE(FC).dat diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index b7ac3cf2..8e815d7f 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index e8715c0f..2fd9e320 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index db865479..76a44386 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.32 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 5577633b..61454bf6 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 3041148e..48b05f14 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 64ca6360..338c8e84 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 23ab636c..37902085 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index ed409f6d..a502da87 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.54 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index f4c3f576..8ff1a39d 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 57ebd494..043ee6e7 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 9b2eb9fe..bb25d053 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index 95ee19e6..8110bf8e 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index a3f97bad..4bd005fe 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 00f215cc..7fa65539 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 403e122d..189ee881 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index c41a16b9..85c99605 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index a622f10c..03f1c7d6 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.18 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index e1b5d9f7..1e494e85 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 507c22af..d9482f5d 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index 51e3b0f4..20f44351 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.28 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 6f711943..b1b33bc9 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.38 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 1a60e0d9..00000000 --- a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 9cbf7181..3e15ba73 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -1,9 +1,9 @@ # Molecule : Formaldehyde # Comment : -# code : MRCC -# method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 4ed9d76d..2ca081dc 100644 --- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE_CBS.dat index 10dfde95..573137c1 100644 --- a/static/data/abs/formaldehyde_TBE_CBS.dat +++ b/static/data/abs/formaldehyde_TBE_CBS.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index 2c5fc36f..2de267b7 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat index 98905702..7b0a78f9 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.67 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index bf671512..d3ad9f4c 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.37 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index ae95606b..100658d1 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index f2edf9c5..446c49d6 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 94860920..8d983df6 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 347bdd93..a6c4cb04 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index c01954ed..6859b612 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index c8b9f5ea..3b50dd43 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 1c70d734..63b3e190 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 581152fa..9e947d6a 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 81e1114a..dc20f22b 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 58562b36..6456cf09 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 26beb93c..1ce63b22 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index 2aa08a96..c52fac14 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index add7f698..20e1d700 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 9c848417..a5d65984 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 64841bbe..9ccad22c 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 388192fe..89dc79fb 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 78b67a1f..2c41890e 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 94333990..1b809610 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 9446bc88..81da68ad 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 9435d0a7..4b456537 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 1576fe8e..fec159d6 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 4673fb6e..00000000 --- a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 8027ec43..78feaaf0 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 709d9912..ee930cc8 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat deleted file mode 100644 index 706256af..00000000 --- a/static/data/fluo/formaldehyde_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index cbf1c34b..d637befa 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index d68b6885..0b2a157a 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index d9b4e326..e881a660 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index f3ffec6f..c8e062de 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.80 _ _ false From aaee32b69543c93c67d1c830ac0df081f62a265d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 19 Feb 2020 18:01:18 +0100 Subject: [PATCH 07/30] Use rowspan for molecule --- content/multipledataset.html | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index 1b13cf45..0a183f02 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -429,12 +429,10 @@ draft: false Reflect.setPrototypeOf(ex[2], excitationType.prototype) Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype) var tr = $("") - var tdmol = $("") if (printmol) { - $(tdmol).text(molecule) + $("",{rowspan:moldat.size}).text(molecule).appendTo(tr) printmol = false } - tr.append(tdmol) var Vertkindtext = "" if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) { Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]` From acce4d8b1d6eb2bd846a393ac345abbe51d9586a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 09:59:26 +0100 Subject: [PATCH 08/30] =?UTF-8?q?Use=20=E2=8C=98=20logo=20instead=20of=20C?= =?UTF-8?q?MD?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- content/multipledataset.html | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index 0a183f02..9b42df38 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -492,7 +492,7 @@ draft: false
  • Choose each parameter (of course you can select multiples values for each) you can use the the Select all button to select all items
    • Choose filters:
      • From 50c814b612456ee9d44df1bdcdd466cf053167c0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 11:03:14 +0100 Subject: [PATCH 09/30] Fix formaldehyde --- static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE_CBS.dat | 2 +- static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- 27 files changed, 27 insertions(+), 27 deletions(-) diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 100658d1..e740acd1 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 446c49d6..41f1bdbd 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 8d983df6..dac7a9d6 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index a6c4cb04..f31b46d1 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 6859b612..cb0bd03e 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 3b50dd43..46f1d0fe 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 63b3e190..9db060d1 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 9e947d6a..260bf24f 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index dc20f22b..55c33270 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 6456cf09..d44db8c9 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 1ce63b22..ce2c326a 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index c52fac14..a5fb7eb8 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 20e1d700..208da107 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index a5d65984..fb4730e3 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 9ccad22c..8cd9ad2b 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 89dc79fb..e779e03f 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 2c41890e..0a259816 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 1b809610..83f9ecd7 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 81da68ad..054d0858 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 4b456537..64c9267e 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index fec159d6..3578b166 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 78feaaf0..e79fba57 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index ee930cc8..52d33215 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index d637befa..ce9afdaf 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index 0b2a157a..ba01ae20 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index e881a660..19b5ff39 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index c8e062de..d87874ec 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false From d91cbf81f1118606c6c2568caf859c6c79f0a40d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 11:05:56 +0100 Subject: [PATCH 10/30] Fix space missing --- tools/lib/data.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index 278ebec1..9908d37a 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -194,7 +194,7 @@ class dataFileBase(object): ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: - mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:14s}{:15s}{:13s}{}\n".format( + mystr=" {:7s} {:6s} {:9s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:12s}{}\n".format( str(ex.initial.number), str(ex.initial.multiplicity), ex.initial.symetry, From 433396a2b8a7bf1611aaa2fc38f0b2c37ea67fc6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 11:45:04 +0100 Subject: [PATCH 11/30] Better head handling --- content/multipledataset.html | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index 9b42df38..489950d7 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -399,8 +399,9 @@ draft: false var head = $("") $("").addClass("sticky").append(head).appendTo(table) var tbody = $("").appendTo(table) - head.append(["Molecule", "Transition"].map(x => $("").text(x))) - head.append(sortedMethods.map(x => $("").text(x.toString().split('-').join('\u2011')))) + var th=$("",{scope:"column"}) + head.append(["Molecule", "Transition"].map(x => th.clone().text(x))) + head.append(sortedMethods.map(x => th.clone().text(x.toString().split('-').join('\u2011')))) adjustSticky(); datadic = new Map() for (const dat of paperdata) { @@ -430,14 +431,14 @@ draft: false Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype) var tr = $("") if (printmol) { - $("",{rowspan:moldat.size}).text(molecule).appendTo(tr) + $("",{ scope:"row", rowspan:moldat.size}).text(molecule).appendTo(tr) printmol = false } var Vertkindtext = "" if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) { Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]` } - $("").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr) + $("",{scope:"row"}).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr) var entries = Array.from(exdat.entries()) for (const method of sortedMethods) { td = $("").addClass("NumberCell") From e66c042d2a8f87e4a9e93416c325621d2f4b7e43 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 11:54:50 +0100 Subject: [PATCH 12/30] Optional separator between method and basis in toString() method --- static/js/data.js | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/static/js/data.js b/static/js/data.js index 30d795b0..2774c7d5 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -81,10 +81,10 @@ class method { return new method(vals[0], null) } } - toString() { + toString(separator="/") { var str = this.name; if (this.basis) { - str = str + '/' + this.basis; + str = str + separator + this.basis; } return str; } From da0c2e2a5cd17779915a087160179e4fafdda58a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 11:55:22 +0100 Subject: [PATCH 13/30] use \n as method/basis separator in header --- content/multipledataset.html | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index 489950d7..a393ffd2 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -401,7 +401,7 @@ draft: false var tbody = $("").appendTo(table) var th=$("",{scope:"column"}) head.append(["Molecule", "Transition"].map(x => th.clone().text(x))) - head.append(sortedMethods.map(x => th.clone().text(x.toString().split('-').join('\u2011')))) + head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011')))) adjustSticky(); datadic = new Map() for (const dat of paperdata) { From c5208d13b57c8a8c909f0fc7f72252732223af7c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 13:48:49 +0100 Subject: [PATCH 14/30] Better stat table --- content/multipledataset.html | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index a393ffd2..f5a612f8 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -269,13 +269,13 @@ draft: false Reflect.setPrototypeOf(key[0], method.prototype) //Reflect.setPrototypeOf(key[1], DOI.prototype) for (const [i, el] of key.entries()) { - var td = $("") + var td = $("",{scope:"column"}) if (i === 1) { var publi = doiCache.get(el, true) const sets = await getSets() if (sets.has(el)) { var str = sets.get(el) - $(td).append(str) + $(td).append(str+ " ") } $("", { href: new DOI(el).url, From 07141610479b26a87c7be7f6c1fd4c97755beef1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 14:42:40 +0100 Subject: [PATCH 15/30] Improve statistics table --- content/multipledataset.html | 150 +++++++++++++++++------------------ 1 file changed, 73 insertions(+), 77 deletions(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index f5a612f8..cf15bf7c 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -268,71 +268,67 @@ draft: false key.shift() Reflect.setPrototypeOf(key[0], method.prototype) //Reflect.setPrototypeOf(key[1], DOI.prototype) - for (const [i, el] of key.entries()) { - var td = $("",{scope:"column"}) - if (i === 1) { - var publi = doiCache.get(el, true) - const sets = await getSets() - if (sets.has(el)) { - var str = sets.get(el) - $(td).append(str+ " ") - } - $("", { - href: new DOI(el).url, - target: "_blank" - }).html(publi.format('citation', { - format: 'html', - lang: 'en-US' - })).appendTo(td) - } - else { - $(td).text(el) - } - $(row).append(td) + th = $("", { scope: "column" }) + const [meth, doi] = key + th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row) + var thdoi = th.clone() + var publi = doiCache.get(doi, true) + const sets = await getSets() + if (sets.has(doi)) { + var str = sets.get(doi) + $(thdoi).append(str + " ") } - const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v))) - const avals = noNanVals.map(v => Math.abs(v)) - for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) { - $("").text(noNanFixed(val, 2)).appendTo(row) + $("", { + href: new DOI(doi).url, + target: "_blank" + }).html(publi.format('citation', { + format: 'html', + lang: 'en-US' + })).appendTo(thdoi) + $(row).append(thdoi) + const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v))) + const avals = noNanVals.map(v => Math.abs(v)) + for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) { + $("").text(noNanFixed(val, 2)).appendTo(row) + } + $(stb).append(row) + var box = { + x: noNanVals, + amean: ss.mean(avals).toFixed(3), + name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4), + type: 'box', + boxmean: 'sd' + }; + graphdat.push(box) + } + var layout = { + paper_bgcolor: 'rgba(0,0,0,0)', + plot_bgcolor: 'rgba(0,0,0,0)', + gap: 0, + legend: { + traceorder: 'reversed', + }, + xaxis: { + title: { + text: 'Energy (eV)', } - $(stb).append(row) - var box = { - x: noNanVals, - amean: ss.mean(avals).toFixed(3), - name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4), - type: 'box', - boxmean: 'sd' - }; - graphdat.push(box) - } - var layout = { - paper_bgcolor: 'rgba(0,0,0,0)', - plot_bgcolor: 'rgba(0,0,0,0)', - gap: 0, - legend: { - traceorder: 'reversed', - }, - xaxis: { - title: { - text: 'Energy (eV)', - } - }, - bgcolor: '#E2E2E2', - bordercolor: '#FFFFFF', - borderwidth: 2, - // autosize: false, - width: 850, - height: 500, - margin: { - l: 0, - r: 10, - b: 15, - t: 20, - pad: 0, - }, - } - Plotly.newPlot('graph_div', graphdat, layout); - processingIndicator.isActive = false + }, + bgcolor: '#E2E2E2', + bordercolor: '#FFFFFF', + borderwidth: 2, + // autosize: false, + width: 850, + height: 500, + margin: { + l: 0, + r: 10, + b: 15, + t: 20, + pad: 0, + }, + } + Plotly.newPlot('graph_div', graphdat, layout); + processingIndicator.isActive = false } async function reloadContent() { window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0), Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)] @@ -399,7 +395,7 @@ draft: false var head = $("") $("").addClass("sticky").append(head).appendTo(table) var tbody = $("").appendTo(table) - var th=$("",{scope:"column"}) + var th = $("", { scope: "column" }) head.append(["Molecule", "Transition"].map(x => th.clone().text(x))) head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011')))) adjustSticky(); @@ -431,14 +427,14 @@ draft: false Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype) var tr = $("") if (printmol) { - $("",{ scope:"row", rowspan:moldat.size}).text(molecule).appendTo(tr) + $("", { scope: "row", rowspan: moldat.size }).text(molecule).appendTo(tr) printmol = false } var Vertkindtext = "" if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) { Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]` } - $("",{scope:"row"}).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr) + $("", { scope: "row" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr) var entries = Array.from(exdat.entries()) for (const method of sortedMethods) { td = $("").addClass("NumberCell") @@ -587,17 +583,17 @@ draft: false
      - - - - - - - - - - - + + + + + + + + + + + From 3fd21f139a8066da3c505ee23a360101508ac4f4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 20 Feb 2020 15:46:22 +0100 Subject: [PATCH 16/30] use rowgroup instead of group for excitation --- content/multipledataset.html | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index cf15bf7c..6341b681 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -434,7 +434,7 @@ draft: false if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) { Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]` } - $("") key = JSON.parse(keystr) - key.shift() Reflect.setPrototypeOf(key[0], method.prototype) //Reflect.setPrototypeOf(key[1], DOI.prototype) th = $("
      MethodSetMinMaxMeanAbsolute MeanMedianAbsolute MedianRMSVarianceStandard deviationMethodSetMinMaxMSEMAEMedianAbsolute MedianRMSVarianceStandard deviation
      ", { scope: "row" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr) + $("", { scope: "rowgroup" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr) var entries = Array.from(exdat.entries()) for (const method of sortedMethods) { td = $("").addClass("NumberCell") From 8142ecc3241e946fab02836e2cfcfb08ae036b59 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 24 Feb 2020 11:07:19 +0100 Subject: [PATCH 17/30] Delete code dependency --- content/multipledataset.html | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index 6341b681..8e711f08 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -236,7 +236,7 @@ draft: false var refstr = $("#sel_ref option:selected").val() var sdatdic = new Map() for (const d of window.filtData) { - const key = JSON.stringify([d.code, d.method, d.DOI.string]) + const key = JSON.stringify([d.method, d.DOI.string]) if (!(sdatdic.has(key))) { sdatdic.set(key, new Map()) } @@ -265,7 +265,6 @@ draft: false for (const [keystr, vals] of sdic) { row = $("
      ", { scope: "column" }) @@ -349,11 +348,11 @@ draft: false }) await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string)) $(sel_ref).empty() - for (const el of uniq(window.filtData.map(d => [d.code, d.method, d.DOI.string]))) { + for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) { op = $("