2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Streptocyanine-C5
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,aug-cc-pVTZ
|
2020-09-01 17:39:29 +02:00
|
|
|
# geom : CC3/cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#5,0
|
2020-07-23 17:27:44 +02:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-07-23 17:27:44 +02:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false
|
