2020-01-07 15:10:48 +01:00
|
|
|
# Molecule : Ethylene
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-01-07 15:10:48 +01:00
|
|
|
# method : CC3(Full),aug-cc-pV5Z
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
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
|
2020-06-20 13:33:39 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false
|
