mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Ethylene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : ADC(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# 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_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false
|