2020-02-17 09:53:48 +01:00
|
|
|
# Molecule : Streptocyanine-C1
|
|
|
|
|
# Comment :
|
2020-02-26 16:23:59 +01:00
|
|
|
# code : Dalton
|
2020-02-17 09:53:48 +01:00
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-02-26 16:23:59 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-02-17 09:53:48 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
|
