2020-03-10 18:31:13 +01:00
|
|
|
# Molecule : Ethylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC3,6-31+G(d)
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-20 13:33:39 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false
|
