2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Imidazole
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : Q-Chem
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
2020-09-15 13:01:50 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-13 15:20:35 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-13 15:20:35 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false
|
|
|
|
|
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false
|
|
|
|
|
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false
|
