2019-12-18 16:52:13 +01:00
|
|
|
# Molecule : Acetaldehyde
|
|
|
|
|
# Comment :
|
2020-03-10 18:31:13 +01:00
|
|
|
# code :
|
|
|
|
|
# method : CCSDT,6-31+G(d)
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2019-12-18 16:52:13 +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
|
2020-03-10 18:31:13 +01:00
|
|
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false
|
