PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 13:13:55 +01:00
Code Releases Activity

Add Carbon monoxide CC3 supporting

Browse Source
This commit is contained in:
Mickaël Véril 2020-01-07 14:59:38 +01:00
parent 1e6248812c
commit 9b9fa79d88
10 changed files with 210 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ 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 1 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
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 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# method : CC3(FC),t-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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false

21
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.57 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false

21
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.64 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false

21
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.48 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false

21
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false

21
static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat Normal file
View File

@ -0,0 +1,21 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# method : CC3(Full),t-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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false