mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
|
# Molecule : Diacetylene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : ADC(2),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
||
|
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||
|
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|