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Fix excitation for nitrosomethane

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This commit is contained in:
Mickaël Véril 2020-01-18 17:50:44 +01:00
parent d60a5fb2fc
commit ed38488c26
21 changed files with 21 additions and 21 deletions
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2
static/data/abs/nitrosomethane_ADC(2)_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
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false

2
static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# 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) 1.72 _ _ false
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false

2
static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.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'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false

2
static/data/abs/nitrosomethane_CC2_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
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false

2
static/data/abs/nitrosomethane_CC3(FC)_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
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.20 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.20 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.35 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.35 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false

2
static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false

2
static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false

2
static/data/abs/nitrosomethane_CC3_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
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false

2
static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false

2
static/data/abs/nitrosomethane_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'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false

2
static/data/abs/nitrosomethane_CCSDT_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
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.98 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.12 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false

2
static/data/abs/nitrosomethane_CCSDT_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
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.95 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false

2
static/data/abs/nitrosomethane_CCSD_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
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false

2
static/data/abs/nitrosomethane_CIS(D)_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
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false

2
static/data/abs/nitrosomethane_CIS(D-infty)_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
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false

2
static/data/abs/nitrosomethane_STEOM_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
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false

2
static/data/abs/nitrosomethane_TBE(FC).dat
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@ -10,6 +10,6 @@
# 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) 1.96 93.0 0.0 false
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false

2
static/data/abs/nitrosomethane_TBE_cbs.dat
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@ -10,6 +10,6 @@
# 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) 1.95 93.0 0.0 false
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false

2
static/data/abs/nitrosomethane_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
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.99 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.56 _ _ false

2
static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.16 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.6 _ _ false