mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false
|