mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 5.11 _ _ false
|
|
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
|
|
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
|
|
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
|
|
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
|
|
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
|
|
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false
|