2020-02-04 14:59:23 +01:00
|
|
|
# Molecule : Cyclopropenethione
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : FCI,6-31+G(d)
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-04 14:59:23 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-02-04 14:59:23 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false
|
