2020-02-04 15:06:57 +01:00
|
|
|
# Molecule : Methylenecyclopropene
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : MOLPRO
|
2020-02-04 15:06:57 +01:00
|
|
|
# method : NEVPT2,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 15:06:57 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-04 15:06:57 +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) 4.37 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.00 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.66 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false
|
