2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Pyrrole
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : Dalton
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : CCSD,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_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.35 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false
|
