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Fix excited state for ammonia

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This commit is contained in:
Mickaël Véril 2020-01-18 16:00:46 +01:00
parent b875dae624
commit 71aa05ac2b
32 changed files with 32 additions and 32 deletions
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2
static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false

2
static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false

2
static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat
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@ -11,4 +11,4 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false

2
static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.40 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

2
static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.12 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.12 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.15 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.15 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

2
static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.91 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.61 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.61 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false

2
static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false

2
static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.62 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.18 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.18 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false

2
static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.17 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.17 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false

2
static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false

2
static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.4 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.4 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false

2
static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

2
static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat
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@ -11,4 +11,4 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false

2
static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false

2
static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false

2
static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.39 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.39 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false

2
static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.1 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

2
static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.31 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.94 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.94 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false

2
static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false

2
static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false

2
static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false

2
static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false

2
static/data/abs/ammonia_TBE_cbs.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false

2
static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false

2
static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.96 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false