2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Hexatriene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-09-09 18:19:27 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2020-10-27 16:48:46 +01:00
|
|
|
# geom : CCSD(T),aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#5,0
|
2020-07-23 17:27:44 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-07-23 17:27:44 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false
|
2020-09-21 17:03:58 +02:00
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false
|
|
|
|
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false
|
2020-09-10 16:07:35 +02:00
|
|
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
|
|
|
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false
|
