2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Naphthalene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSD(2),aug-cc-pVTZ
|
2020-09-01 17:39:29 +02:00
|
|
|
# geom : CC3/cc-pVTZ
|
2020-07-23 17:27:44 +02:00
|
|
|
# DOI :
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false
|
|
|
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true
|
|
|
|
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true
|
|
|
|
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
|
|
|
|
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
|
|
|
|
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true
|
|
|
|
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true
|
|
|
|
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
|
|
|
|
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true
|
