2020-02-11 14:17:17 +01:00
|
|
|
# Molecule : Cyanoacetylene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-11 14:17:17 +01:00
|
|
|
# method : CC3(Full),d-aug-cc-pVQZ
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-11 14:17:17 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta _ 6.07 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Delta _ 5.21 _ _ false
|
