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Fix excitation for ketene

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This commit is contained in:
Mickaël Véril 2020-01-18 17:44:46 +01:00
parent fbbe3ac76b
commit d60a5fb2fc
22 changed files with 22 additions and 22 deletions
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2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false

2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false

2
static/data/abs/ketene_CC(3)_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false

2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.00 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.81 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false

2
static/data/abs/ketene_CCSDT-3_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.87 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.99 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.6 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false

2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false

2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false

2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false

2
static/data/abs/ketene_STEOM_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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false

2
static/data/abs/ketene_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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false

2
static/data/abs/ketene_TBE_cbs.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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.06 93.9 0.035 false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.88 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false

2
static/data/abs/ketene_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 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false