2020-02-05 17:54:32 +01:00
|
|
|
# Molecule : Pyrazine
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-05 17:54:32 +01:00
|
|
|
# method : CCSDT,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 17:54:32 +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 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false
|
|
|
|
|
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false
|
