2020-02-15 17:40:52 +01:00
|
|
|
# Molecule : Thioformaldehyde
|
|
|
|
|
# Comment :
|
2020-02-27 12:11:00 +01:00
|
|
|
# code : MRCC
|
2020-02-15 17:40:52 +01:00
|
|
|
# method : CIS(D∞),aug-cc-pVTZ
|
2020-02-27 12:11:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-15 17:43:30 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-02-15 17:40:52 +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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false
|
2020-02-17 12:42:25 +01:00
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
2020-02-15 17:40:52 +01:00
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false
|
