2020-03-10 18:31:13 +01:00
|
|
|
# Molecule : Ammonia
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDTQ,6-31+G(d)
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-03-10 18:31:13 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-03-10 18:31:13 +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 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false
|
|
|
|
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
|
