2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Formaldehyde
|
|
|
|
|
# Comment :
|
2020-02-19 17:14:27 +01:00
|
|
|
# code :
|
2020-03-17 19:00:44 +01:00
|
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
2020-02-19 17:14:27 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-03-17 19:00:44 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-13 11:41:28 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# 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) 3.91 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false
|
