2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Cyanoacetylene
|
|
|
|
|
# Comment :
|
2020-09-15 15:22:02 +02:00
|
|
|
# code : Q-CHEM
|
2020-06-26 18:35:38 +02:00
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,1
|
2020-06-26 18:35:38 +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
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
|
