2020-11-24 19:21:58 +01:00
|
|
|
# Molecule : Diazomethane
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2021-11-03 13:29:53 +01:00
|
|
|
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
2020-11-24 19:21:58 +01:00
|
|
|
# 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
|
2021-11-03 13:29:53 +01:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false
|
