2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Triazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
2020-10-27 17:26:26 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-10-05 17:30:21 +02:00
|
|
|
# set : QUEST#3,2
|
|
|
|
|
|
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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.21 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.17 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false
|
