2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : \ce{CCl2}
|
|
|
|
|
# Comment :
|
2020-09-15 15:21:02 +02:00
|
|
|
# code : Q-CHEM
|
2020-04-30 15:20:39 +02:00
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#4,0
|
2020-04-30 15:20:39 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-04-30 15:20:39 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-10-20 17:40:41 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.46 _ _ false
|
2020-11-09 12:49:21 +01:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}) 4.12 _ _ false
|
2020-10-20 17:40:41 +02:00
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.98 _ _ false
|
2020-11-09 12:49:21 +01:00
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}) 4.05 _ _ false
|
