2020-02-04 14:15:49 +01:00
|
|
|
# Molecule : Diacetylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDTQ,6-31+G(d)
|
|
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-04 14:15:49 +01:00
|
|
|
|
|
|
|
|
# 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 \Sigma_u^- _ 5.56 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Delta_u _ 4.92 _ _ false
|
