2020-02-05 10:18:48 +01:00
|
|
|
# Molecule : Cyanoformaldehyde
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : FCI,6-31+G(d)
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 10:18:48 +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
|
|
|
|
|
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.92 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.60 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false
|
