2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Acetylene
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-01-13 11:41:28 +01:00
|
|
|
# method : ADC(2),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
|
