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(3),aug-cc-pVTZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.0c00227
|
2020-04-30 15:20:39 +02:00
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
1 1 A_1 1 1 B_1 _ 2.41 _ _ false
|
|
|
|
1 1 A_1 1 1 A_2 _ 4.76 _ _ false
|
|
|
|
1 1 A_1 1 3 B_1 _ 0.91 _ _ false
|
|
|
|
1 1 A_1 1 3 A_2 _ 4.62 _ _ false
|