mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Diacetylene
|
|
# Comment :
|
|
# code : Q-CHEM
|
|
# method : ADC(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,1
|
|
|
|
# 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 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false
|