2020-03-10 18:31:13 +01:00
|
|
|
# Molecule : Acetylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSDTQ,6-31+G(d)
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.8b00406
|
2020-03-10 18:31:13 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
|
