2020-11-24 19:21:58 +01:00
|
|
|
# Molecule : Acetylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : Dalton
|
|
|
|
|
# method : CC3,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_fluo %T1 f is unsafe
|
2021-11-03 13:29:53 +01:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false
|
