2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Benzene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-06-26 18:35:38 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
|
