2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Thiophene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
|
|
|
|
# geom :
|
|
|
|
|
# set : QUEST#3,2
|
|
|
|
|
|
2020-10-12 17:22:27 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-10-05 17:30:21 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.21 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false
|
