2020-03-26 16:30:20 +01:00
|
|
|
# Molecule : Carbon trimer
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC3,aug-cc-pVDZ
|
|
|
|
|
# geom :
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b01205
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:44:57 +01:00
|
|
|
1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false
|
|
|
|
|
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false
|
