mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 22:03:49 +01:00
16 lines
1.3 KiB
Plaintext
16 lines
1.3 KiB
Plaintext
# Molecule : Formamide
|
|
# 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 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true
|
|
1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false
|
|
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false
|