2020-09-23 18:42:28 +02:00
|
|
|
# Molecule : Thioacetone
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : Q-CHEM
|
|
|
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# set : QUEST#3,1
|
|
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-09-23 18:42:28 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false
|
