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Add acetylene

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This commit is contained in:
Mickaël Véril 2019-12-17 14:18:35 +01:00
parent c30cb69997
commit e5a47f7ed7
17 changed files with 233 additions and 0 deletions
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15
static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# 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) 7.21 _ _ 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) 5.48 _ _ 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) 7.13 _ _ false

15
static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# DOI :
# 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) 7.09 _ _ 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) 7.07 _ _ false

15
static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# DOI :
# 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) 7.21 _ _ 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 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false

15
static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# 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) 7.21 _ _ 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) 5.49 _ _ 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

14
static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI :
# 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) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.39 _ _ false

15
static/data/abs/acetylene_Exp.$^a$_Litt..dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : Exp.$^a$,Litt.
# geom :
# DOI :
# 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 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false

15
static/data/abs/acetylene_Th.$^b$_Litt..dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI :
# 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) 6.96 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.3 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.2 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 6.9 _ _ false

15
static/data/abs/acetylene_Th.$^c$_Litt..dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI :
# 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 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.58 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.05 _ _ false

15
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# geom :
# DOI :
# 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 \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 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false

15
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# geom :
# DOI :
# 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 \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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false

12
static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# 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_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false

12
static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# DOI :
# 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) 3.64 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false

12
static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# DOI :
# 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_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false

12
static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# 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) 3.72 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false

12
static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI :
# 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) 3.66 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false

12
static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# geom :
# DOI :
# 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) 3.71 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false

12
static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# geom :
# DOI :
# 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) 3.64 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.85 _ _ false