2020-02-05 10:54:59 +01:00
|
|
|
# Molecule : Furan
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-05 10:54:59 +01:00
|
|
|
# method : CC3,aug-cc-pVDZ
|
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
|
2020-02-05 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) 6.00 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false
|
