mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-23 19:27:42 +02:00
13 lines
871 B
Plaintext
13 lines
871 B
Plaintext
# Molecule : Cyanoacetylene
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false
|