mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
13 lines
870 B
Plaintext
13 lines
870 B
Plaintext
|
# Molecule : Acetylene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : SOS-ADC(2) [TM],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_fluo %T1 f is unsafe
|
||
|
|
1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false
|
||
|
|
1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false
|