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Fix transition for diazomethane

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This commit is contained in:
Mickaël Véril 2020-01-14 13:48:33 +01:00
parent ddf5d97e2c
commit 506d6db60e
23 changed files with 23 additions and 23 deletions
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2
static/data/abs/diazomethane_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) 3.34 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false

2
static/data/abs/diazomethane_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) 2.74 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false

2
static/data/abs/diazomethane_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) 3.12 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false

2
static/data/abs/diazomethane_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) 3.37 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false

2
static/data/abs/diazomethane_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) 3.10 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false

2
static/data/abs/diazomethane_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) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false

2
static/data/abs/diazomethane_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) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false

2
static/data/abs/diazomethane_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) 3.06 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.51 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.37 _ _ false

2
static/data/abs/diazomethane_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) 3.06 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.50 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.36 _ _ false

2
static/data/abs/diazomethane_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) 3.1 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.8 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.8 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false

2
static/data/abs/diazomethane_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) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false

2
static/data/abs/diazomethane_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) 3.10 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.47 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false

2
static/data/abs/diazomethane_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) 3.1 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.2 _ _ false

2
static/data/abs/diazomethane_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) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.34 _ _ false

2
static/data/abs/diazomethane_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) 3.19 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.42 _ _ false

2
static/data/abs/diazomethane_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) 3.55 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false

2
static/data/abs/diazomethane_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) 3.34 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false

2
static/data/abs/diazomethane_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) 3.20 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false

2
static/data/abs/diazomethane_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) 3.14 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.21 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.21 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false

2
static/data/abs/diazomethane_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) 3.13 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.21 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.21 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false

2
static/data/abs/diazomethane_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) 3.09 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.81 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false

2
static/data/abs/diazomethane_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) 3.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false

2
static/data/abs/diazomethane_exp.dat
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@ -9,4 +9,4 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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) 3.14 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false