2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Water
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-06-26 18:35:38 +02:00
|
|
|
# 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) 7.60 93.4 0.054 false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 93.6 _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.97 93.6 0.100 false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 98.1 _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 9.22 98.0 _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.52 98.2 _ false
|
