2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Formamide
|
|
|
|
# Comment :
|
|
|
|
# code :
|
|
|
|
# method : CCSD,aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
# DOI : 110.1021/acs.jctc.8b00406,true
|
2020-01-13 11:41:28 +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'' (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false
|
|
|
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.99 _ _ false
|
|
|
|
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false
|
|
|
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.78 _ _ false
|
|
|
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
|
|
|
|
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false
|