mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Cyclopentadienethione
|
|
# Comment :
|
|
# code :
|
|
# method : ADC(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#5,0
|
|
|
|
# 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{V};n \rightarrow \pi^\star) 1.56 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.21 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ true
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ true
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.32 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.52 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.18 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ true
|