mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-23 11:17:42 +02:00
13 lines
862 B
Plaintext
13 lines
862 B
Plaintext
# Molecule : Acetylene
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CC3,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_fluo %T1 f is unsafe
|
|
1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false
|