2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Formamide
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
2020-10-27 17:26:26 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-10-05 17:30:21 +02:00
|
|
|
# set : QUEST#1,2
|
|
|
|
|
|
2020-10-12 17:22:27 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-10-05 17:30:21 +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) 5.77 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.50 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false
|
