2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Pyridine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,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
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false
|
|
|
|
|
1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false
|
