2020-09-23 15:52:12 +02:00
|
|
|
# Molecule : Methanimine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : Q-CHEM
|
|
|
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# set : QUEST#1,1
|
|
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-09-23 15:52:12 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
|
