2020-08-05 19:04:03 +02:00
|
|
|
# Molecule : Acetylene
|
|
|
|
# Comment :
|
|
|
|
# code :
|
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,1
|
2020-08-05 19:04:03 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-08-05 19:04:03 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false
|
|
|
|
1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false
|