2020-02-15 17:40:52 +01:00
|
|
|
# Molecule : Cyclopropene
|
|
|
|
|
# Comment :
|
2020-02-27 12:11:00 +01:00
|
|
|
# code : MRCC
|
2020-02-15 17:40:52 +01:00
|
|
|
# method : CIS(D∞),aug-cc-pVTZ
|
2020-02-27 12:11:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-02-15 17:40:52 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-15 17:40:52 +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_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false
|
