2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Cyclopentadienethione
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-09-09 18:19:27 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2020-09-01 17:39:29 +02:00
|
|
|
# geom : CC3,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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 true
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 true
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ true
|
