mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Carbon monoxide
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : FCI,aug-cc-pVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false
|
|
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.96 _ _ false
|
|
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false
|
|
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.70 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false
|