2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : \ce{HCP}
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDTQP,6-31+G(d)
|
|
|
|
|
# geom :
|
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
|
2020-06-05 16:09:47 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false
|
