2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : Pyrrole
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
2020-10-27 17:26:26 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-10-05 17:30:21 +02:00
|
|
|
# set : QUEST#3,2
|
|
|
|
|
|
2020-10-12 17:22:27 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-10-05 17:30:21 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-11-09 10:53:26 +01:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.36 _ _ false
|
2020-10-05 17:30:21 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.90 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false
|
2020-11-09 10:53:26 +01:00
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false
|
2020-10-05 17:30:21 +02:00
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false
|
