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
|
2020-09-15 13:01:50 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-13 15:20:35 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-13 15:20:35 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
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 2 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 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false
|
|
|
|
|
1 1 A_1 2 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
|
