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Fix excitation for formamide

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This commit is contained in:
Mickaël Véril 2020-01-18 17:43:04 +01:00
parent 9a0eb03769
commit fbbe3ac76b
21 changed files with 39 additions and 39 deletions
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4
static/data/abs/formamide_ADC(2)_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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false

4
static/data/abs/formamide_ADC(3)_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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 8.12 _ _ 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false

4
static/data/abs/formamide_CC(3)_aug-cc-pVTZ.dat
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@ -10,5 +10,5 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true

4
static/data/abs/formamide_CC2_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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.31 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.66 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.78 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.78 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.43 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.66 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.40 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.64 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.79 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.79 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.43 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.31 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.66 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.4 _ _ true 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.4 _ _ true
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false 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 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false

4
static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
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@ -10,5 +10,5 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true 1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true

4
static/data/abs/formamide_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 # 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 \pi^\star) 5.68 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.64 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.64 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.29 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.81 _ _ false

2
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
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@ -10,4 +10,4 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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 \pi^\star) 5.63 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.38 _ _ true 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.38 _ _ true

4
static/data/abs/formamide_CCSD_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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.78 _ _ 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false

4
static/data/abs/formamide_CIS(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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false

4
static/data/abs/formamide_CIS(D-infty)_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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true 1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false

4
static/data/abs/formamide_TBE(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 # 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 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 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false

4
static/data/abs/formamide_TBE_cbs.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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{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 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 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 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 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};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 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false

2
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.64 _ _ 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false

2
static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
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@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true 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'' (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 3 A' (\pi \rightarrow \pi^\star) 5.7 _ _ false

4
static/data/abs/formamide_exp.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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 \pi^\star) 5.8 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.35 _ _ true 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.35 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.73 _ _ 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'' (n \rightarrow \pi^\star) 5.2 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6.0 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6.0 _ _ false