2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : \ce{CCl2}
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDT,aug-cc-pVDZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-05-13 16:25:11 +02:00
|
|
|
# DOI : 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 _ 2.69 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 _ 4.39 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 _ 1.19 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 _ 4.31 _ _ false
|
