2021-03-29 16:33:35 +02:00
|
|
|
# Molecule : Propynal
|
2020-01-13 11:41:28 +01:00
|
|
|
# Comment :
|
2021-03-29 16:33:35 +02:00
|
|
|
# code :
|
|
|
|
|
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2021-03-29 16:33:35 +02:00
|
|
|
# set : QUEST#3,2
|
2020-01-13 11:41:28 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-01-13 11:41:28 +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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
