mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Furan
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false
|