2020-02-12 16:34:50 +01:00
|
|
|
# Molecule : Thiophene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-12 16:34:50 +01:00
|
|
|
# method : CC3(FC),6-31+G(d)
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-12 16:34:50 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
|
2020-02-12 16:34:50 +01:00
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false
|
2020-02-12 16:34:50 +01:00
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false
|
