2019-12-17 15:25:31 +01:00
|
|
|
# Molecule : Ketene
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2019-12-17 15:25:31 +01:00
|
|
|
# method : CCSDT,aug-cc-pVDZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.8b00406
|
2019-12-17 15:25:31 +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 (\pi \rightarrow \pi^\star) 3.88 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
|
