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Add acetylene CC3 supporting

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This commit is contained in:
Mickaël Véril 2020-01-07 15:08:49 +01:00
parent 9b9fa79d88
commit cc6f12852e
16 changed files with 216 additions and 0 deletions
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15
static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),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(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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) 7.41 _ _ 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) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false

15
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),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) 5.50 _ _ 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

15
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),d-aug-cc-pVQZ
# 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) 7.41 _ _ 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) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false

15
static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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) 5.53 _ _ 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

15
static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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) 5.52 _ _ 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

15
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# 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) 5.53 _ _ 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

15
static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# 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) 5.52 _ _ 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

12
static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),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) 3.70 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false

12
static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.83 _ _ false

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static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),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_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(FC),d-aug-cc-pVQZ
# 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false

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static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false

12
static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false

12
static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false

12
static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false