2020-02-05 10:13:10 +01:00
|
|
|
# Molecule : Acetone
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-05 10:13:10 +01:00
|
|
|
# method : CCSDT,6-31+G(d)
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.9b01216
|
2020-02-05 10:13:10 +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 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false
|
