2020-09-15 15:27:25 +02:00
|
|
|
# Molecule : Methylenecyclopropene
|
|
|
|
|
# Comment :
|
2021-03-29 16:33:35 +02:00
|
|
|
# code :
|
|
|
|
|
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
2020-09-15 15:27:25 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2021-03-29 16:33:35 +02:00
|
|
|
# set : QUEST#3,2
|
2020-09-15 15:27:25 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-09-15 15:27:25 +02:00
|
|
|
# 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 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.44 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true
|
