2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Benzoquinone
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CIS(D),aug-cc-pVTZ
|
2020-09-01 17:39:29 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:51:52 +02:00
|
|
|
# article : QUEST5-1
|
2020-07-23 17:27:44 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false
|
|
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ true
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true
|
|
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ true
|
|
|
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.23 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false
|
