2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Ethylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-06-26 18:35:38 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false
|
|
|
|
|
1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
|
