2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Ethylene
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-01-13 11:41:28 +01:00
|
|
|
# method : CCSDTQ,aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-13 12:10:37 +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
|
|
|
|
|
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
|
