2020-10-05 17:30:21 +02:00
|
|
|
# Molecule : \ce{SiCl2}
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSD(2),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#4,1
|
|
|
|
|
|
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
|
2020-10-20 17:40:41 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.70 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.18 _ _ false
|
