2020-02-04 13:07:58 +01:00
|
|
|
# Molecule : Cyanoacetylene
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-04 13:07:58 +01:00
|
|
|
# method : CC3,6-31+G(d)
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-04 13:07:58 +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
|
2020-05-27 10:00:13 +02:00
|
|
|
1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false
|
|
|
|
|
1 1 \Sigma^+ 1 3 \Delta _ 5.35 _ _ false
|
