2019-12-18 16:52:13 +01:00
|
|
|
# Molecule : Ammonia
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : TBE(FC)
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2019-12-18 17:29:04 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-12-18 16:52:13 +01:00
|
|
|
|
|
|
|
|
# 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_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false
|
|
|
|
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false
|
