mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-13 01:23:56 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Acrolein
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
|
|
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
|
|
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
|
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false
|