2020-01-07 13:47:27 +01:00
|
|
|
# Molecule : Ammonia
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-09-09 11:32:12 +02:00
|
|
|
# method : CC3,d-aug-cc-pVTZ
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-01-07 13:47:27 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-01-07 13:47:27 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
|
|
|
|
|
1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.12 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false
|
