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Fix transition for thioformaldehyde

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This commit is contained in:
Mickaël Véril 2020-01-14 14:09:51 +01:00
parent 97b575d1bb
commit b9110a694c
27 changed files with 27 additions and 27 deletions
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2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.27 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.27 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.82 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.82 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.65 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.65 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (n \rightarrow \pi^\star) 2.25 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.25 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.6 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.6 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.89 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.89 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.71 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.71 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false

2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false

2
static/data/abs/thioformaldehyde_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 # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false

2
static/data/abs/thioformaldehyde_TBE(FC).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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false

2
static/data/abs/thioformaldehyde_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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false

2
static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat
View File

@ -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_2 (n \rightarrow \pi^\star) 2.26 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.83 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.83 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.66 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.66 _ _ false

2
static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat
View File

@ -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_2 (n \rightarrow \pi^\star) 2.22 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false

2
static/data/abs/thioformaldehyde_exp.dat
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@ -9,5 +9,5 @@
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# 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 B_2 (n \rightarrow 4s) 5.85 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.85 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.28 _ _ false