2020-02-04 15:32:01 +01:00
|
|
|
# Molecule : Butadiene
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : MOLPRO
|
2020-02-04 15:32:01 +01:00
|
|
|
# method : NEVPT2,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-04 15:32:01 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false
|
