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Fix transition for water

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This commit is contained in:
Mickaël Véril 2020-01-14 14:12:42 +01:00
parent b9110a694c
commit 88acab0c32
24 changed files with 24 additions and 24 deletions
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2
static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
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@ -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

2
static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat
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@ -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

2
static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -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

2
static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3_aug-cc-pVDZ.dat
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@ -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

2
static/data/abs/water_CC3_aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CC3_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat
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@ -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

2
static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat
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@ -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

2
static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/water_CCSDT_aug-cc-pVDZ.dat
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@ -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

2
static/data/abs/water_CCSDT_aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_CCSDT_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/water_exFCI_aug-cc-pVDZ.dat
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@ -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

2
static/data/abs/water_exFCI_aug-cc-pVQZ.dat
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@ -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

2
static/data/abs/water_exFCI_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/water_exp.dat
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@ -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