mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
13 lines
880 B
Plaintext
13 lines
880 B
Plaintext
# Molecule : Acetaldehyde
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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 A'' (n \rightarrow \pi^\star) 4.34 _ _ false
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.98 _ _ false
|