2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Nitrosomethane
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-01-13 11:41:28 +01:00
|
|
|
# method : CCSDT-3,aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-01-13 11:41:28 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-01-13 11:41:28 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true
|
|
|
|
|
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false
|
