10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat

17 lines
1.4 KiB
Plaintext

# Molecule : Ethylene
# 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 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false