mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 09:56:08 +02:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Water
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : FCI,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
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
|