2020-09-15 15:27:25 +02:00
|
|
|
# Molecule : Pyridine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : Q-CHEM
|
|
|
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,1
|
2020-09-15 15:27:25 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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) 5.21 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false
|
|
|
|
|
1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false
|
