2020-02-04 15:25:05 +01:00
|
|
|
# Molecule : Acrolein
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-04 15:25:05 +01:00
|
|
|
# method : CC3,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
|
2020-02-04 15:25:05 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-04 15:25:05 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false
|
|
|
|
|
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
|
|
|
|
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
|
|
|
|
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false
|
