mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
|
# Molecule : Ammonia
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : exFCI,aug-cc-pVQZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.64 _ _ false
|
||
|
|
1 1 A_1 1 1 E (n \rightarrow 3p) 8.22 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.14 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false
|