mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
14 lines
1006 B
Plaintext
14 lines
1006 B
Plaintext
# Molecule : Formamide
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# 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) 5.63 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true
|
|
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true
|