2020-02-16 15:32:39 +01:00
|
|
|
# Molecule : Water
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : ADC(3),aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-02-16 15:32:39 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-16 15:32:39 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.84 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.63 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 10.22 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.43 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.70 _ _ false
|
