2020-02-11 18:35:11 +01:00
|
|
|
# Molecule : Cyclopentadiene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-09-09 11:32:12 +02:00
|
|
|
# method : CC3,aug-cc-pVQZ
|
2020-09-15 13:01:50 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-11 18:35:11 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-11 18:35:11 +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 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false
|
