2020-02-06 10:05:13 +01:00
|
|
|
# Molecule : Triazine
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : MOLPRO
|
2020-02-06 10:05:13 +01:00
|
|
|
# method : NEVPT2,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
|
2020-02-06 10:05:13 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-06 10:05:13 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-25 17:49:07 +02:00
|
|
|
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false
|
|
|
|
|
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false
|
|
|
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false
|
