2020-10-06 13:11:19 +02:00
|
|
|
# Molecule : Difluorodiazirine
|
2020-10-05 17:30:21 +02:00
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
2020-10-27 17:26:26 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-10-06 13:12:18 +02:00
|
|
|
# set : QUEST#4,1
|
2020-10-05 17:30:21 +02:00
|
|
|
|
2020-10-12 17:22:27 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-10-05 17:30:21 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.65 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false
|
