2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Thiophene
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : Gaussian
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : CIS(D),aug-cc-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# geom : CC3/aug-CC-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-13 15:20:35 +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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false
|
