2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Cyclopentadienone
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
2020-09-01 17:39:29 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#5,0
|
2020-07-23 17:27:44 +02:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-07-23 17:27:44 +02:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
