2020-02-11 14:49:16 +01:00
|
|
|
# Molecule : Diacetylene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-11 14:49:16 +01:00
|
|
|
# method : CC3(Full),aug-cc-pVQZ
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-11 14:49:16 +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^- _ 5.34 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false
|
