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Fix excitations for diazomethane

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This commit is contained in:
Mickaël Véril 2020-01-18 18:04:31 +01:00
parent ed38488c26
commit 43024a98a3
18 changed files with 18 additions and 18 deletions
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2
static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ 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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false

2
static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ 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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false

2
static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ 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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false

2
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false

2
static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.37 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.37 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false

2
static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.36 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.36 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.70 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.70 _ _ false

2
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false

2
static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.8 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.8 _ _ false

2
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.2 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.2 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false

2
static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ 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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.42 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false

2
static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ 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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false

2
static/data/abs/diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ 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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false

2
static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
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_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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false

2
static/data/abs/diazomethane_TBE_cbs.dat
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@ -14,4 +14,4 @@
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_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 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 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false

2
static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.81 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false

2
static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
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@ -14,4 +14,4 @@
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ 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 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false