2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Diacetylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSD(2),aug-cc-pVTZ
|
|
|
|
|
# geom :
|
2020-10-06 13:12:18 +02:00
|
|
|
# set : QUEST#3,2
|
2020-10-05 17:30:21 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
|
|
|
|
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false
|
