mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
14 lines
1007 B
Plaintext
14 lines
1007 B
Plaintext
# Molecule : Ethylene
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,2
|
|
|
|
# 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_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.90 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false
|