2020-02-04 14:59:23 +01:00
|
|
|
# Molecule : Cyclopropenethione
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-04 14:59:23 +01:00
|
|
|
# method : CC3,aug-cc-pVTZ
|
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
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-04 14:59:23 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.43 89.6 _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.43 84.8 0.000 false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 83.0 0.007 false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.34 91.8 0.048 false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 89.0 0.228 false
|
|
|
|
|
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 5.93 91.3 0.084 false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 97.2 _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.31 94.5 _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 96.5 _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 98.2 _ false
|
