2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Pyridine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-09-09 13:31:44 +02:00
|
|
|
# method : TBE,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
|
2020-02-09 14:04:10 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-09 14:04:10 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 87.9 _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.0 0.319 true
|
|
|
|
|
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false
|
|
|
|
|
1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 98.5 _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 97.0 _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 95.8 _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false
|
