2020-03-07 13:12:54 +01:00
|
|
|
# Molecule : Tetrazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : CFOUR
|
|
|
|
|
# method : CCSDT,6-31+G(d)
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-03-07 13:12:54 +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
|
2020-06-24 15:25:19 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false
|
|
|
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.49 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
|
|
|
|
|
1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false
|
|
|
|
|
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false
|
