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Fix significative figures in datafiles

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This commit is contained in:
Mickaël Véril 2020-02-02 18:45:19 +01:00
parent 01830ae23d
commit f66426453f
73 changed files with 99 additions and 99 deletions
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4
static/data/abs/acetylene_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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.4 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false

2
static/data/abs/acetylene_CCSDTQ_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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false

4
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
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@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.2 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false

4
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
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@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.4 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ 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 2 1 A_2 (n \rightarrow 4s) 10.4 _ _ 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_CCSDTQ_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 (n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.3 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.30 _ _ false

2
static/data/abs/ammonia_CCSDT_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_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 2 1 A_1 (n \rightarrow 3p) 9.10 _ _ 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_exp.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_2 (n \rightarrow 3s) 6.38 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 7.9 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 7.90 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true

4
static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat
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@ -11,10 +11,10 @@
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.9 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false

4
static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
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@ -14,8 +14,8 @@
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.3 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
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@ -14,7 +14,7 @@
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.77 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
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@ -14,7 +14,7 @@
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false

4
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
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@ -14,7 +14,7 @@
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.5 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false

4
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat
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@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.5 _ _ false
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.7 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.70 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat
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@ -17,5 +17,5 @@
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.8 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false

2
static/data/abs/carbon_monoxide_exp.dat
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@ -12,7 +12,7 @@
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.4 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false

2
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
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@ -11,4 +11,4 @@
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.4 _ _ false
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false

2
static/data/abs/cyclopropene_exp.dat
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@ -9,5 +9,5 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.0 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.00 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false

4
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.8 _ _ 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_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_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 2 3 A_1 (\pi \rightarrow 3p) 6.8 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false

4
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
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@ -8,10 +8,10 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ 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
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.20 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ 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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ 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/dinitrogen_CC3_aug-cc-pVQZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.9 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false

2
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
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@ -15,7 +15,7 @@
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false

2
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
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@ -14,7 +14,7 @@
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false

2
static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.2 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false

4
static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
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@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.3 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.0 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false

2
static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat
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@ -15,7 +15,7 @@
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false

2
static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat
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@ -15,7 +15,7 @@
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false

2
static/data/abs/dinitrogen_exp.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.1 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false

2
static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.3 _ _ false
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false

2
static/data/abs/ethylene_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 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.0 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false

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

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.4 _ _ false
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false

4
static/data/abs/ethylene_exp.dat
View File

@ -9,8 +9,8 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.6 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.8 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false

2
static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.0 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false

6
static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.0 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.3 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

4
static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat
View File

@ -10,14 +10,14 @@
# 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) 3.99 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.9 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.90 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.82 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false

4
static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
View File

@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.02 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.9 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.90 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.4 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.40 _ _ false

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

@ -16,7 +16,7 @@
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.1 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false

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

@ -19,5 +19,5 @@
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.1 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

2
static/data/abs/formaldehyde_exp.dat
View File

@ -13,7 +13,7 @@
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.5 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.79 _ _ false

2
static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
View File

@ -11,6 +11,6 @@
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true
1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true
1 1 A_1 3 1 A' (n \rightarrow 3p) 7.4 _ _ true
1 1 A_1 3 1 A' (n \rightarrow 3p) 7.40 _ _ true
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ true
1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.64 _ _ true
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false

2
static/data/abs/formamide_exp.dat
View File

@ -13,4 +13,4 @@
1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ true
1 1 A_1 3 1 A' (n \rightarrow 3p) 7.73 _ _ true
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.2 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6.0 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6 _ _ false

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
View File

@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
View File

@ -10,5 +10,5 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.8 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false

4
static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
View File

@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false

4
static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false

4
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
View File

@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false

4
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
View File

@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false

6
static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
View File

@ -10,8 +10,8 @@
# 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) 3.87 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.99 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.6 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.80 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.17 _ _ false

2
static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 \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 2 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false

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

@ -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 2 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false
1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.30 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false

2
static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 B_2 (n \rightarrow 4s) 5.8 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ 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_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false

4
static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
View File

@ -9,8 +9,8 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 B_2 (n \rightarrow 4s) 5.8 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.6 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ 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 B_2 (n \rightarrow 4s) 5.63 _ _ false

2
static/data/abs/water_CC3_aug-cc-pVQZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.0 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

2
static/data/abs/water_CC3_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.6 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.4 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.40 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.23 _ _ false

4
static/data/abs/water_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.5 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.50 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.9 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.90 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false

4
static/data/abs/water_CCSDT_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.2 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.5 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.20 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.50 _ _ false

2
static/data/abs/water_exFCI_aug-cc-pVQZ.dat
View File

@ -11,6 +11,6 @@
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.02 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.3 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.30 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false

6
static/data/abs/water_exp.dat
View File

@ -9,8 +9,8 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.41 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.2 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.20 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.2 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.9 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.20 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.90 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false

2
static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.7 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false

2
static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.7 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false

2
static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.8 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.80 _ _ false

2
static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false

2
static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false

2
static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false

2
static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false

2
static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false

2
static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false

2
static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.0 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false

2
static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,4 +8,4 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.0 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false