2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Thioacrolein
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSD,aug-cc-pVTZ
|
|
|
|
|
# geom :
|
|
|
|
|
# DOI :
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
