mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code : MOLPRO
|
|
# method : NEVPT2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
|
|
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
|
|
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
|
|
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false
|
|
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false
|
|
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false
|
|
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false
|
|
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false
|