mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
|
# Molecule : Water
|
||
|
|
# Comment :
|
||
|
|
# code : Q-CHEM
|
||
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
||
|
|
# geom : CC3,aug-cc-pVTZ
|
||
|
|
# set : QUEST#1,1
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.51 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false
|
||
|
|
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false
|