2019-12-16 13:50:53 +01:00
|
|
|
# Molecule : Hydrogen sulfide
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : TBE
|
|
|
|
|
# geom :
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2019-12-16 15:50:39 +01:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 94.3 0.063 false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 98.7 _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 98.4 _ false
|
