2020-02-12 16:38:42 +01:00
|
|
|
# Molecule : Benzene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-09-09 11:32:12 +02:00
|
|
|
# method : CC3,aug-cc-pVQZ
|
2020-09-15 13:01:50 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-12 16:38:42 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-02-12 16:38:42 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-20 12:06:07 +02:00
|
|
|
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
|
