2019-12-17 12:19:26 +01:00
|
|
|
# Molecule : Water
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-03-20 10:32:24 +01:00
|
|
|
# method : experimental,CBS
|
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
|
2019-12-17 12:19:26 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2019-12-17 12:19:26 +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 B_1 (n \rightarrow 3s) 7.41 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.20 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.20 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.90 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false
|
