2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Benzene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-09-09 13:31:44 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-09 14:04:10 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-02-09 14:04:10 +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} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
|
|
|
|
|
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false
|
|
|
|
|
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false
|
|
|
|
|
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false
|
|
|
|
|
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false
|
|
|
|
|
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false
|
