2020-02-11 17:42:14 +01:00
|
|
|
# Molecule : Butadiene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-11 17:42:14 +01:00
|
|
|
# method : CC3(Full),aug-cc-pVQZ
|
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
|
2020-02-11 17:42:14 +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
|
|
|
|
|
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false
|
2020-02-11 17:42:14 +01:00
|
|
|
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false
|
