2020-02-05 10:54:59 +01:00
|
|
|
# Molecule : Furan
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC3,aug-cc-pVTZ
|
|
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 10:54:59 +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 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false
|
