2020-01-07 15:10:48 +01:00
|
|
|
# Molecule : Ethylene
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-03-15 17:49:22 +01:00
|
|
|
# method : CC3(FC),aug-cc-pVQZ
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-08 11:10:57 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-07 15:10:48 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
|
