2019-12-17 14:26:04 +01:00
|
|
|
# Molecule : Ethylene
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2020-09-09 10:00:19 +02:00
|
|
|
# method : FCI,aug-cc-pVDZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2019-12-17 14:26:04 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2019-12-17 14:26:04 +01:00
|
|
|
# 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) 7.31 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false
|
