2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Pyrazine
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : CCSDT-3,aug-cc-pVTZ
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-13 15:20:35 +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} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
|
|
|
|
|
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false
|
