2020-09-15 15:27:25 +02:00
|
|
|
# Molecule : Pyrimidine
|
|
|
|
|
# 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
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-09-15 15:27:25 +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) 4.46 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
|
