2020-01-07 13:41:16 +01:00
|
|
|
# Molecule : Water
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-01-07 14:47:57 +01:00
|
|
|
# method : CC3(Full),aug-cc-pVQZ
|
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 13:41:16 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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) 7.66 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false
|
