2019-12-17 12:19:26 +01:00
|
|
|
# Molecule : Water
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : MRCC
|
2019-12-17 12:19:26 +01:00
|
|
|
# method : CCSDTQP,aug-cc-pVDZ
|
2019-12-18 19:28:00 +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
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 7.53 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false
|
