2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Formamide
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : ADC(3),aug-cc-pVTZ
|
|
|
|
|
# geom :
|
2020-09-04 15:16:54 +02:00
|
|
|
# DOI : 10.1021/acs.jpclett.9b03652
|
2020-06-26 18:35:38 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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) 5.75 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
