2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Triazine
|
|
|
|
|
# Comment :
|
2020-09-15 15:22:02 +02:00
|
|
|
# code : Q-CHEM
|
2020-06-26 18:35:38 +02:00
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-06-26 18:35:38 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.69 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.18 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 6.89 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.65 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false
|
