mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Formaldehyde
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CC2,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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false
|
|
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false
|
|
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false
|