From 88acab0c32392e5d3cfbe40533a608356bd6697b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 14 Jan 2020 14:12:42 +0100 Subject: [PATCH] Fix transition for water --- static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_exp.dat | 2 +- 24 files changed, 24 insertions(+), 24 deletions(-) diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat index d4ce6854..c1829ee7 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.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 (n \rightarrow 3s) 7.51 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat index 169bff74..5394b47f 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.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 (n \rightarrow 3s) 7.65 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat index 374d2dde..519bffbb 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(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 (n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat index 8c2222d6..08b8609f 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.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 (n \rightarrow 3s) 7.65 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat index c4970feb..a15d5058 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_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 (n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.89 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.89 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.30 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat index 7dac7db7..ed067dd3 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.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 (n \rightarrow 3s) 7.64 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.93 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.93 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat index c96ecb07..cc036944 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.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 (n \rightarrow 3s) 7.67 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat index 76220f59..9016bf3d 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.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 (n \rightarrow 3s) 7.66 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat index f07540db..be41675a 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.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 (n \rightarrow 3s) 7.67 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.95 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat index 2d658541..41f81e70 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.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 (n \rightarrow 3s) 7.66 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat index 3c96f9ac..569c472f 100644 --- a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.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 (n \rightarrow 3s) 7.66 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat index c4829ec8..8a564b6c 100644 --- a/static/data/abs/water_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVDZ.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 (n \rightarrow 3s) 7.51 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat index 382186ca..a425498b 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.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 (n \rightarrow 3s) 7.65 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.0 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.0 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat index 245fbc49..a081153a 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_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 (n \rightarrow 3s) 7.6 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat index a0745965..4b30787c 100644 --- a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.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 (n \rightarrow 3s) 7.53 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat index e55b8fd3..24608ba0 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.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 (n \rightarrow 3s) 7.53 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.31 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.48 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat index f5212a23..a3421a32 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDTQ_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 (n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.4 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.24 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.23 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.53 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat index c42cd693..756603d8 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVDZ.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 (n \rightarrow 3s) 7.5 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.9 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.9 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat index 58b5dab0..886e6420 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVQZ.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 (n \rightarrow 3s) 7.64 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.26 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.25 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat index cbda8141..d0b49567 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT_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 (n \rightarrow 3s) 7.59 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.95 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.22 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.2 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.5 _ _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat index 9a75c164..9d0811d2 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVDZ.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 (n \rightarrow 3s) 7.53 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat index 3ae85e28..97f396ef 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVQZ.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 (n \rightarrow 3s) 7.68 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.02 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.02 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.3 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat index bca20f47..466d5d5c 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_exFCI_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 (n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.99 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.24 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_exp.dat b/static/data/abs/water_exp.dat index b919f786..e620a87d 100644 --- a/static/data/abs/water_exp.dat +++ b/static/data/abs/water_exp.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 (n \rightarrow 3s) 7.41 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.2 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.67 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.2 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.9 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false