2019-12-17 14:18:35 +01:00
|
|
|
# Molecule : Acetylene
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2020-09-09 10:00:19 +02:00
|
|
|
# method : FCI,aug-cc-pVTZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2019-12-17 14:18:35 +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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false
|
