2020-09-14 11:30:57 +02:00
|
|
|
# Molecule : Cyclopropene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : MRCC
|
|
|
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-09-14 11:30:57 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-09-14 11:30:57 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.65 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false
|
