2020-02-12 18:25:16 +01:00
|
|
|
# Molecule : Pyridine
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : CFOUR
|
2020-02-12 18:25:16 +01:00
|
|
|
# method : CC3(FC),6-31+G(d)
|
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
|
2020-02-12 18:25:16 +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
|
|
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false
|
2020-02-12 18:25:16 +01:00
|
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false
|
|
|
|
|
1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false
|
2020-02-12 18:25:16 +01:00
|
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false
|
