mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 14:41:50 +02:00
16 lines
1.3 KiB
Plaintext
16 lines
1.3 KiB
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
|
|
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false
|
|
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
|
|
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
|
|
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
|