2020-02-15 17:40:52 +01:00
|
|
|
# Molecule : Formaldehyde
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CIS(D∞),aug-cc-pVTZ
|
2020-02-15 17:43:30 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-02-15 17:40:52 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-15 17:40:52 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false
|
