From ddf5d97e2ca1d91d1c1794eb976e5e6b7c99b34c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 14 Jan 2020 13:29:27 +0100 Subject: [PATCH] Fix transition for ammonia --- static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_TBE_cbs.dat | 2 +- static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_exp.dat | 2 +- 34 files changed, 34 insertions(+), 34 deletions(-) diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index 86bb8366..e9702dc6 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2)_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/ammonia_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index 98bcfb15..1be23b6b 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(3)_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) 6.63 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat index a231bd3a..8e6f63ef 100644 --- a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # 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) 6.57 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index ba7ae0f3..34a3adc4 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC2_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) 6.39 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ 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) 9.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index 5b994304..9b62697a 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.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 (n \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.40 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index bd41316c..a794eec2 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index 0be2aa2e..f2bd382d 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_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 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index 5c799696..cb86b48c 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index d386e3b8..ccafdbcc 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_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 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.56 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.12 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index 0dd58132..e58bbf33 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.15 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index d7f927ab..013efed9 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.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 (n \rightarrow 3s) 6.63 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.91 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.61 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index 08f246f9..248ac4a1 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index 20ef737b..97623281 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.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 (n \rightarrow 3s) 6.63 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.62 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.62 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.18 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index e3260b4f..8e86c896 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.17 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index 230774b4..f33440be 100644 --- a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat index 721ddb30..b61a4f6f 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.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 (n \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.4 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat index 92074b31..bf21e4e5 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 7df3e5c4..2e270b6b 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_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 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index c84b462f..224dac98 100644 --- a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # 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) 6.58 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat index ccc8e7ed..62ab462b 100644 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.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 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat index e9d6e6b3..6fdb4986 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.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 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat index 536a9092..5e7b87ac 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.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 (n \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.39 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat index 8f80bba5..6dca16e3 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.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 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.1 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.1 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index 5a989cd3..ab8db571 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT_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 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.31 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index fd9e3668..5dddbea1 100644 --- a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSD_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) 6.60 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false 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 3b78add1..56d59f36 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) 6.37 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat index 04b713eb..ac95c73c 100644 --- a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D-infty)_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/ammonia_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat index a73d2714..edd6a2b7 100644 --- a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM_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) 6.55 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat index cf49b187..b27b9f4a 100644 --- a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_TBE(FC)_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) 6.59 93.5 0.086 false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false diff --git a/static/data/abs/ammonia_TBE_cbs.dat b/static/data/abs/ammonia_TBE_cbs.dat index 22923fa0..70e239f0 100644 --- a/static/data/abs/ammonia_TBE_cbs.dat +++ b/static/data/abs/ammonia_TBE_cbs.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) 6.66 93.5 0.086 false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false - 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat index 286560f4..caa5c714 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.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 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat index 2150ac74..62026dff 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.64 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat index 7e5ce51f..5412fe67 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_exFCI_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 (n \rightarrow 3s) 6.59 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.96 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat index 798339ea..40fd7670 100644 --- a/static/data/abs/ammonia_exp.dat +++ b/static/data/abs/ammonia_exp.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.38 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 7.9 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true