mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-28 15:16:00 +01:00
13 lines
864 B
Plaintext
13 lines
864 B
Plaintext
|
# Molecule : $\beta$-Dipeptide
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CIS(D),cc-pVTZ
|
||
|
|
# geom : MP2,6-31G*
|
||
|
|
# set : QUEST#6,0
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A^\prime 7 1 A^\prime (\mathrm{CT}) 8.60 _ _ false
|
||
|
|
1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.71 _ _ false
|