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Fix # Number Spin Symm comment

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This commit is contained in:
Mickaël Véril 2019-11-17 17:43:01 +01:00
parent 11e9cbe38c
commit 021411bb40
107 changed files with 698 additions and 698 deletions
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12
static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
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# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.09
1 1 A_1 1 1 \Delta_u 7.42
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.4
1 1 A_1 1 3 \Sigma_u^- 7.07
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.09
1 1 A_1 1 1 \Delta_u 7.42
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.4
1 1 A_1 1 3 \Sigma_u^- 7.07

12
static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.21
1 1 A_1 1 1 \Delta_u 7.52
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.46
1 1 A_1 1 3 \Sigma_u^- 7.14
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.21
1 1 A_1 1 1 \Delta_u 7.52
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.46
1 1 A_1 1 3 \Sigma_u^- 7.14

10
static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
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@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.09
1 1 A_1 1 1 \Delta_u 7.43
1 1 A_1 1 3 \Sigma_u^+ 5.51
1 1 A_1 1 3 \Delta_u 6.39
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.09
1 1 A_1 1 1 \Delta_u 7.43
1 1 A_1 1 3 \Sigma_u^+ 5.51
1 1 A_1 1 3 \Delta_u 6.39

12
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.2
1 1 A_1 1 1 \Delta_u 7.51
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.46
1 1 A_1 1 3 \Sigma_u^- 7.14
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.2
1 1 A_1 1 1 \Delta_u 7.51
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.46
1 1 A_1 1 3 \Sigma_u^- 7.14

12
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.1
1 1 A_1 1 1 \Delta_u 7.44
1 1 A_1 1 3 \Sigma_u^+ 5.53
1 1 A_1 1 3 \Delta_u 6.4
1 1 A_1 1 3 \Sigma_u^- 7.08
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.1
1 1 A_1 1 1 \Delta_u 7.44
1 1 A_1 1 3 \Sigma_u^+ 5.53
1 1 A_1 1 3 \Delta_u 6.4
1 1 A_1 1 3 \Sigma_u^- 7.08

12
static/data/abs/acetylene_exp.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.1
1 1 A_1 1 1 \Delta_u 7.2
1 1 A_1 1 3 \Sigma_u^+ 5.2
1 1 A_1 1 3 \Delta_u 6.0
1 1 A_1 1 3 \Sigma_u^- 7.1
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.1
1 1 A_1 1 1 \Delta_u 7.2
1 1 A_1 1 3 \Sigma_u^+ 5.2
1 1 A_1 1 3 \Delta_u 6.0
1 1 A_1 1 3 \Sigma_u^- 7.1

12
static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.40
1 1 A_1 3 1 A_3 6.18
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.40
1 1 A_1 3 1 A_3 6.18

12
static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.61
1 1 A_1 1 1 E 8.18
1 1 A_1 1 2 A_1 9.11
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.61
1 1 A_1 1 1 E 8.18
1 1 A_1 1 2 A_1 9.11
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33

12
static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.57
1 1 A_1 1 1 E 8.15
1 1 A_1 1 2 A_1 9.32
1 1 A_1 1 2 A_2 9.95
1 1 A_1 3 1 A_2 6.29
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.57
1 1 A_1 1 1 E 8.15
1 1 A_1 1 2 A_1 9.32
1 1 A_1 1 2 A_2 9.95
1 1 A_1 3 1 A_2 6.29

12
static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

12
static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

8
static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat
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@ -7,7 +7,7 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 3 1 A_2 6.30
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 3 1 A_2 6.30

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static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.39
1 1 A_1 3 1 A_2 6.18
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.39
1 1 A_1 3 1 A_2 6.18

12
static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.61
1 1 A_1 1 1 E 8.17
1 1 A_1 1 2 A_1 9.10
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.61
1 1 A_1 1 1 E 8.17
1 1 A_1 1 2 A_1 9.10
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33

12
static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.57
1 1 A_1 1 1 E 8.14
1 1 A_1 1 2 A_1 9.31
1 1 A_1 1 2 A_2 9.94
1 1 A_1 3 1 A_2 6.29
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.57
1 1 A_1 1 1 E 8.14
1 1 A_1 1 2 A_1 9.31
1 1 A_1 1 2 A_2 9.94
1 1 A_1 3 1 A_2 6.29

12
static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat
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@ -7,9 +7,9 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

10
static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat
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@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.64
1 1 A_1 1 1 E 8.22
1 1 A_1 1 2 A_1 9.14
1 1 A_1 3 1 A_2 6.35
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.64
1 1 A_1 1 1 E 8.22
1 1 A_1 1 2 A_1 9.14
1 1 A_1 3 1 A_2 6.35

12
static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat
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# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 1 2 A_1 9.33
1 1 A_1 1 2 A_2 9.96
1 1 A_1 3 1 A_2 6.31
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 1 2 A_1 9.33
1 1 A_1 1 2 A_2 9.96
1 1 A_1 3 1 A_2 6.31

10
static/data/abs/ammonia_exp.dat
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# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.38
1 1 A_1 1 1 E 7.90
1 1 A_1 1 2 A_1 8.14
1 1 A_1 3 1 A_2 6.02
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.38
1 1 A_1 1 1 E 7.90
1 1 A_1 1 2 A_1 8.14
1 1 A_1 3 1 A_2 6.02

24
static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.47
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.9
1 1 A_1 2 1 \Sigma^+ 11.46
1 1 A_1 2 1 \Pi 11.63
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.48
1 1 A_1 1 3 \Delta 9.31
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.44
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.47
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.9
1 1 A_1 2 1 \Sigma^+ 11.46
1 1 A_1 2 1 \Pi 11.63
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.48
1 1 A_1 1 3 \Delta 9.31
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.44

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static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.49
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.3
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.45
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.49
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.3
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.45

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static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.92
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.75
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.41
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.92
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.75
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.41

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static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.93
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.42
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.93
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.42

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static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.93
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.48
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.93
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.48

22
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.49
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.49

22
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.08
1 1 A_1 1 1 \Sigma^+ 10.99
1 1 A_1 2 1 \Sigma^+ 11.54
1 1 A_1 2 1 \Pi 11.74
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.42
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.5
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.08
1 1 A_1 1 1 \Sigma^+ 10.99
1 1 A_1 2 1 \Sigma^+ 11.54
1 1 A_1 2 1 \Pi 11.74
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.42
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.5

24
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.57
1 1 A_1 1 1 \Sigma^- 10.05
1 1 A_1 1 1 \Delta 10.16
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.46
1 1 A_1 1 3 \Delta 9.33
1 1 A_1 1 3 \Sigma^- 9.83
1 1 A_1 2 3 \Sigma^+ 10.41
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.57
1 1 A_1 1 1 \Sigma^- 10.05
1 1 A_1 1 1 \Delta 10.16
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.46
1 1 A_1 1 3 \Delta 9.33
1 1 A_1 1 3 \Sigma^- 9.83
1 1 A_1 2 3 \Sigma^+ 10.41

22
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.5
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.11
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.53
1 1 A_1 2 1 \Pi 11.7
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.49
1 1 A_1 1 3 \Delta 9.29
1 1 A_1 1 3 \Sigma^- 9.78
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.5
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.11
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.53
1 1 A_1 2 1 \Pi 11.7
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.49
1 1 A_1 1 3 \Delta 9.29
1 1 A_1 1 3 \Sigma^- 9.78

24
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.92
1 1 A_1 1 1 \Delta 10.06
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.27
1 1 A_1 1 3 \Sigma^- 9.8
1 1 A_1 2 3 \Sigma^+ 10.47
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.92
1 1 A_1 1 1 \Delta 10.06
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.27
1 1 A_1 1 3 \Sigma^- 9.8
1 1 A_1 2 3 \Sigma^+ 10.47

24
static/data/abs/carbon_monoxide_exp..dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 8.51
1 1 A_1 1 1 \Sigma^- 9.88
1 1 A_1 1 1 \Delta 10.23
1 1 A_1 1 1 \Sigma^+ 10.78
1 1 A_1 2 1 \Sigma^+ 11.4
1 1 A_1 2 1 \Pi 11.53
1 1 A_1 1 3 \Pi 6.32
1 1 A_1 1 3 \Sigma^+ 8.51
1 1 A_1 1 3 \Delta 9.36
1 1 A_1 1 3 \Sigma^- 9.88
1 1 A_1 2 3 \Sigma^+ 10.4
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.51
1 1 A_1 1 1 \Sigma^- 9.88
1 1 A_1 1 1 \Delta 10.23
1 1 A_1 1 1 \Sigma^+ 10.78
1 1 A_1 2 1 \Sigma^+ 11.4
1 1 A_1 2 1 \Pi 11.53
1 1 A_1 1 3 \Pi 6.32
1 1 A_1 1 3 \Sigma^+ 8.51
1 1 A_1 1 3 \Delta 9.36
1 1 A_1 1 3 \Sigma^- 9.88
1 1 A_1 2 3 \Sigma^+ 10.4

24
static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.87
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Sigma_g^+ 12.9
1 1 A_1 1 1 \Pi_u 13.17
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.87
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Sigma_g^+ 12.9
1 1 A_1 1 1 \Pi_u 13.17
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

24
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 13.01
1 1 A_1 1 1 \Pi_u 13.22
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.49
1 1 A_1 1 3 \Sigma_u^+ 7.68
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 13.01
1 1 A_1 1 1 \Pi_u 13.22
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.49
1 1 A_1 1 3 \Sigma_u^+ 7.68
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

24
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

24
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.06
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.06
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

22
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.32
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Sigma_g^+ 12.97
1 1 A_1 1 1 \Pi_u 13.09
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.02
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.32
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Sigma_g^+ 12.97
1 1 A_1 1 1 \Pi_u 13.09
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.02
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66

20
static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat
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@ -7,13 +7,13 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.28
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.37
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.28
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.37
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87

24
static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
View File

@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.89
1 1 A_1 1 1 \Delta_u 10.3
1 1 A_1 1 1 \Sigma_g^+ 13.0
1 1 A_1 1 1 \Pi_u 13.14
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.45
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.89
1 1 A_1 1 1 \Delta_u 10.3
1 1 A_1 1 1 \Sigma_g^+ 13.0
1 1 A_1 1 1 \Pi_u 13.14
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.45
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

24
static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat
View File

@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.12
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.12
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

24
static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat
View File

@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.31
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Pi_u 13.1
1 1 A_1 1 1 \Sigma_u^+ 13.2
1 1 A_1 2 1 \Pi_u 13.7
1 1 A_1 1 3 \Sigma_u^+ 7.74
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.66
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.31
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Pi_u 13.1
1 1 A_1 1 1 \Sigma_u^+ 13.2
1 1 A_1 2 1 \Pi_u 13.7
1 1 A_1 1 3 \Sigma_u^+ 7.74
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.66

24
static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat
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@ -7,15 +7,15 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 12.98
1 1 A_1 1 1 \Pi_u 13.03
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.46
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.01
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 12.98
1 1 A_1 1 1 \Pi_u 13.03
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.46
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.01
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Si gma_u^ 9.66

22
static/data/abs/dinitrogen_exp..dat
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@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Pi_u 12.78
1 1 A_1 1 1 \Sigma_u^+ 12.96
1 1 A_1 2 1 \Pi_u 13.1
1 1 A_1 1 3 \Sigma_u^+ 7.75
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.67
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Pi_u 12.78
1 1 A_1 1 1 \Sigma_u^+ 12.96
1 1 A_1 2 1 \Pi_u 13.1
1 1 A_1 1 3 \Sigma_u^+ 7.75
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.67

14
static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
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@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_{3u} 7.35
1 1 A_1 1 1 B_{1u} 7.91
1 1 A_1 1 1 B_{1g} 8.03
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.24
1 1 A_1 1 3 B_{1g} 7.98
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.35
1 1 A_1 1 1 B_{1u} 7.91
1 1 A_1 1 1 B_{1g} 8.03
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.24
1 1 A_1 1 3 B_{1g} 7.98

14
static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_{3u} 7.3
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 7.99
1 1 A_1 1 3 B_{1u} 4.54
1 1 A_1 1 3 B_{3u} 7.18
1 1 A_1 1 3 B_{1g} 7.94
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.3
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 7.99
1 1 A_1 1 3 B_{1u} 4.54
1 1 A_1 1 3 B_{3u} 7.18
1 1 A_1 1 3 B_{1g} 7.94

14
static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
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@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_{3u} 7.37
1 1 A_1 1 1 B_{1u} 7.92
1 1 A_1 1 1 B_{1g} 8.04
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.25
1 1 A_1 1 3 B_{1g} 7.99
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.37
1 1 A_1 1 1 B_{1u} 7.92
1 1 A_1 1 1 B_{1g} 8.04
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.25
1 1 A_1 1 3 B_{1g} 7.99

14
static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
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@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_{3u} 7.31
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 8.0
1 1 A_1 1 3 B_{1u} 4.55
1 1 A_1 1 3 B_{3u} 7.16
1 1 A_1 1 3 B_{1g} 7.93
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.31
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 8.0
1 1 A_1 1 3 B_{1u} 4.55
1 1 A_1 1 3 B_{3u} 7.16
1 1 A_1 1 3 B_{1g} 7.93

8
static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
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@ -7,7 +7,7 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_{3u} 7.4
1 1 A_1 1 1 B_{1g} 8.07
1 1 A_1 1 3 B_{1u} 4.54
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.4
1 1 A_1 1 1 B_{1g} 8.07
1 1 A_1 1 3 B_{1u} 4.54

14
static/data/abs/ethylene_exp..dat
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@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_{3u} 7.11
1 1 A_1 1 1 B_{1u} 7.6
1 1 A_1 1 1 B_{1g} 7.8
1 1 A_1 1 3 B_{1u} 4.36
1 1 A_1 1 3 B_{3u} 6.98
1 1 A_1 1 3 B_{1g} 7.79
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.11
1 1 A_1 1 1 B_{1u} 7.6
1 1 A_1 1 1 B_{1g} 7.8
1 1 A_1 1 3 B_{1u} 4.36
1 1 A_1 1 3 B_{3u} 6.98
1 1 A_1 1 3 B_{1g} 7.79

28
static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat
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@ -7,17 +7,17 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.97
1 1 A_1 1 1 B_2 7.18
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.18
1 1 A_1 2 1 A_2 8.64
1 1 A_1 1 1 B_1 9.19
1 1 A_1 3 1 A_1 9.48
1 1 A_1 1 3 A_2 3.57
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.03
1 1 A_1 2 3 B_2 7.92
1 1 A_1 2 3 A_1 8.08
1 1 A_1 1 3 B_1 8.41
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.97
1 1 A_1 1 1 B_2 7.18
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.18
1 1 A_1 2 1 A_2 8.64
1 1 A_1 1 1 B_1 9.19
1 1 A_1 3 1 A_1 9.48
1 1 A_1 1 3 A_2 3.57
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.03
1 1 A_1 2 3 B_2 7.92
1 1 A_1 2 3 A_1 8.08
1 1 A_1 1 3 B_1 8.41

28
static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
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@ -7,17 +7,17 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 4.0
1 1 A_1 1 1 B_2 7.09
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.68
1 1 A_1 1 1 B_1 9.3
1 1 A_1 3 1 A_1 9.54
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.09
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.86
1 1 A_1 2 3 A_1 8.0
1 1 A_1 1 3 B_1 8.48
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 4.0
1 1 A_1 1 1 B_2 7.09
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.68
1 1 A_1 1 1 B_1 9.3
1 1 A_1 3 1 A_1 9.54
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.09
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.86
1 1 A_1 2 3 A_1 8.0
1 1 A_1 1 3 B_1 8.48

28
static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
View File

@ -7,17 +7,17 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.95
1 1 A_1 1 1 B_2 7.16
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.16
1 1 A_1 2 1 A_2 8.61
1 1 A_1 1 1 B_1 9.17
1 1 A_1 3 1 A_1 9.49
1 1 A_1 1 3 A_2 3.56
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.02
1 1 A_1 2 3 B_2 7.9
1 1 A_1 2 3 A_1 8.06
1 1 A_1 1 3 B_1 8.4
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.95
1 1 A_1 1 1 B_2 7.16
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.16
1 1 A_1 2 1 A_2 8.61
1 1 A_1 1 1 B_1 9.17
1 1 A_1 3 1 A_1 9.49
1 1 A_1 1 3 A_2 3.56
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.02
1 1 A_1 2 3 B_2 7.9
1 1 A_1 2 3 A_1 8.06
1 1 A_1 1 3 B_1 8.4

28
static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat
View File

@ -7,17 +7,17 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.99
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.65
1 1 A_1 1 1 B_1 9.29
1 1 A_1 3 1 A_1 9.53
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.1
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.87
1 1 A_1 2 3 A_1 8.01
1 1 A_1 1 3 B_1 8.48
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.99
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.65
1 1 A_1 1 1 B_1 9.29
1 1 A_1 3 1 A_1 9.53
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.1
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.87
1 1 A_1 2 3 A_1 8.01
1 1 A_1 1 3 B_1 8.48

28
static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat
View File

@ -7,17 +7,17 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.98
1 1 A_1 1 1 B_2 7.23
1 1 A_1 2 1 B_2 8.13
1 1 A_1 2 1 A_1 8.23
1 1 A_1 2 1 A_2 8.67
1 1 A_1 1 1 B_1 9.22
1 1 A_1 3 1 A_1 9.43
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.06
1 1 A_1 1 3 B_2 7.06
1 1 A_1 2 3 B_2 7.94
1 1 A_1 2 3 A_1 8.1
1 1 A_1 1 3 B_1 8.42
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.98
1 1 A_1 1 1 B_2 7.23
1 1 A_1 2 1 B_2 8.13
1 1 A_1 2 1 A_1 8.23
1 1 A_1 2 1 A_2 8.67
1 1 A_1 1 1 B_1 9.22
1 1 A_1 3 1 A_1 9.43
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.06
1 1 A_1 1 3 B_2 7.06
1 1 A_1 2 3 B_2 7.94
1 1 A_1 2 3 A_1 8.1
1 1 A_1 1 3 B_1 8.42

22
static/data/abs/formaldehyde_exp..dat
View File

@ -7,14 +7,14 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 4.07
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 7.97
1 1 A_1 2 1 A_1 8.14
1 1 A_1 2 1 A_2 8.37
1 1 A_1 1 3 A_2 3.5
1 1 A_1 1 3 A_1 5.86
1 1 A_1 1 3 B_2 6.83
1 1 A_1 2 3 B_2 7.79
1 1 A_1 2 3 A_1 7.96
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 4.07
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 7.97
1 1 A_1 2 1 A_1 8.14
1 1 A_1 2 1 A_2 8.37
1 1 A_1 1 3 A_2 3.5
1 1 A_1 1 3 A_1 5.86
1 1 A_1 1 3 B_2 6.83
1 1 A_1 2 3 B_2 7.79
1 1 A_1 2 3 A_1 7.96

4
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.82

4
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.89
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.89

4
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.84
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.84

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.82

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.82

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.84
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.84

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.81
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.81

4
static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.88
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.88

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.83
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.83

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.82
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.82

4
static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.88
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.88

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi 7.84
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 7.84

10
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.91
1 1 A_1 3 1 B_1 5.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.91
1 1 A_1 3 1 B_1 5.75

10
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.16
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.80
1 1 A_1 3 1 B_1 5.93
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.16
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.80
1 1 A_1 3 1 B_1 5.93

10
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.19
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.82
1 1 A_1 3 1 B_1 5.88
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.19
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.82
1 1 A_1 3 1 B_1 5.88

10
static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

10
static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

10
static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.88
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.88

10
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

10
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.15
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.79
1 1 A_1 3 1 B_1 5.93
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.15
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.79
1 1 A_1 3 1 B_1 5.93

10
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.88
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.88

10
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

10
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.15
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.79
1 1 A_1 3 1 B_1 5.93
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.15
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.79
1 1 A_1 3 1 B_1 5.93

10
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
View File

@ -7,8 +7,8 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.89
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.89

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 6.24
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.24

14
static/data/abs/water_CC3_aug-cc-pVDZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.51
1 1 A_1 1 1 A_2 9.29
1 1 A_1 1 2 A_1 9.92
1 1 A_1 1 3 B_1 7.13
1 1 A_1 3 1 A_2 9.12
1 1 A_1 3 1 A_1 9.47
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.51
1 1 A_1 1 1 A_2 9.29
1 1 A_1 1 2 A_1 9.92
1 1 A_1 1 3 B_1 7.13
1 1 A_1 3 1 A_2 9.12
1 1 A_1 3 1 A_1 9.47

14
static/data/abs/water_CC3_aug-cc-pVQZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.65
1 1 A_1 1 1 A_2 9.43
1 1 A_1 1 2 A_1 10.00
1 1 A_1 1 3 B_1 7.28
1 1 A_1 3 1 A_2 9.26
1 1 A_1 3 1 A_1 9.56
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.65
1 1 A_1 1 1 A_2 9.43
1 1 A_1 1 2 A_1 10.00
1 1 A_1 1 3 B_1 7.28
1 1 A_1 3 1 A_2 9.26
1 1 A_1 3 1 A_1 9.56

14
static/data/abs/water_CC3_aug-cc-pVTZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.60
1 1 A_1 1 1 A_2 9.38
1 1 A_1 1 2 A_1 9.97
1 1 A_1 1 3 B_1 7.23
1 1 A_1 3 1 A_2 9.22
1 1 A_1 3 1 A_1 9.53
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.60
1 1 A_1 1 1 A_2 9.38
1 1 A_1 1 2 A_1 9.97
1 1 A_1 1 3 B_1 7.23
1 1 A_1 3 1 A_2 9.22
1 1 A_1 3 1 A_1 9.53

14
static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.32
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.49
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.32
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.49

14
static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

14
static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.40
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.24
1 1 A_1 3 1 A_2 9.23
1 1 A_1 3 1 A_1 9.53
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.40
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.24
1 1 A_1 3 1 A_2 9.23
1 1 A_1 3 1 A_1 9.53

14
static/data/abs/water_CCSDT_aug-cc-pVDZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.50
1 1 A_1 1 1 A_2 9.28
1 1 A_1 1 2 A_1 9.90
1 1 A_1 1 3 B_1 7.11
1 1 A_1 3 1 A_2 9.11
1 1 A_1 3 1 A_1 9.45
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.50
1 1 A_1 1 1 A_2 9.28
1 1 A_1 1 2 A_1 9.90
1 1 A_1 1 3 B_1 7.11
1 1 A_1 3 1 A_2 9.11
1 1 A_1 3 1 A_1 9.45

14
static/data/abs/water_CCSDT_aug-cc-pVQZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.64
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.26
1 1 A_1 3 1 A_2 9.25
1 1 A_1 3 1 A_1 9.54
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.64
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.26
1 1 A_1 3 1 A_2 9.25
1 1 A_1 3 1 A_1 9.54

14
static/data/abs/water_CCSDT_aug-cc-pVTZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.59
1 1 A_1 1 1 A_2 9.37
1 1 A_1 1 2 A_1 9.95
1 1 A_1 1 3 B_1 7.22
1 1 A_1 3 1 A_2 9.20
1 1 A_1 3 1 A_1 9.50
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.59
1 1 A_1 1 1 A_2 9.37
1 1 A_1 1 2 A_1 9.95
1 1 A_1 1 3 B_1 7.22
1 1 A_1 3 1 A_2 9.20
1 1 A_1 3 1 A_1 9.50

14
static/data/abs/water_exFCI_aug-cc-pVDZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

14
static/data/abs/water_exFCI_aug-cc-pVQZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.68
1 1 A_1 1 1 A_2 9.46
1 1 A_1 1 2 A_1 10.02
1 1 A_1 1 3 B_1 7.30
1 1 A_1 3 1 A_2 9.28
1 1 A_1 3 1 A_1 9.58
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.68
1 1 A_1 1 1 A_2 9.46
1 1 A_1 1 2 A_1 10.02
1 1 A_1 1 3 B_1 7.30
1 1 A_1 3 1 A_2 9.28
1 1 A_1 3 1 A_1 9.58

14
static/data/abs/water_exFCI_aug-cc-pVTZ.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.99
1 1 A_1 1 3 B_1 7.25
1 1 A_1 3 1 A_2 9.24
1 1 A_1 3 1 A_1 9.54
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.99
1 1 A_1 1 3 B_1 7.25
1 1 A_1 3 1 A_2 9.24
1 1 A_1 3 1 A_1 9.54

14
static/data/abs/water_exp.dat
View File

@ -7,10 +7,10 @@
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.41
1 1 A_1 1 1 A_2 9.20
1 1 A_1 1 2 A_1 9.67
1 1 A_1 1 3 B_1 7.20
1 1 A_1 3 1 A_2 8.90
1 1 A_1 3 1 A_1 9.46
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.41
1 1 A_1 1 1 A_2 9.20
1 1 A_1 1 2 A_1 9.67
1 1 A_1 1 3 B_1 7.20
1 1 A_1 3 1 A_2 8.90
1 1 A_1 3 1 A_1 9.46

6
static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat
View File

@ -7,6 +7,6 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.64
1 1 A_1 1 1 A_2 3.84
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_u 3.64
1 1 A_1 1 1 A_2 3.84

6
static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -7,6 +7,6 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.7
1 1 A_1 1 1 A_2 3.93
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_u 3.7
1 1 A_1 1 1 A_2 3.93

6
static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat
View File

@ -7,6 +7,6 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.66
1 1 A_1 1 1 A_2 3.86
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_u 3.66
1 1 A_1 1 1 A_2 3.86

6
static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat
View File

@ -7,6 +7,6 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.71
1 1 A_1 1 1 A_2 3.93
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_u 3.71
1 1 A_1 1 1 A_2 3.93

6
static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat
View File

@ -7,6 +7,6 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.64
1 1 A_1 1 1 A_2 3.85
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_u 3.64
1 1 A_1 1 1 A_2 3.85

4
static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.84
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A'' 2.84

4
static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.86
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A'' 2.86

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

@ -7,5 +7,5 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.82
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A'' 2.82

2
static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat
View File

@ -7,4 +7,4 @@
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
# Number Spin Symm Number Spin Symm E_fluo

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